Indigo carmine
13948
Reference
Indigo carmine Structure
Systematic / IUPAC Name: 2-(3-Hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid
ID: Reference13948
Other Names: AA-3533
Formula: C16H10N2O8S2
Class: Endogenous Metabolites
Spectral Data
Indigo carmine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap ID-X with ETD_Cal Gateshead |
| No. of Spectral Trees | 2 |
| No. of Spectra | 2693 |
| Tandem Spectra | MS1, MS2, MS3, MS4, MS5 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 6/11/2026 9:11:34 AM |
Identificators
| InChI | InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26) |
| InChI Key | JMEVHYCNAPFOAB-UHFFFAOYSA-N |
| Canonical SMILES | O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21 |
| CAS | |
| Splash | |
| Other Names | AA-3533 |