CID 136630907

Violaceinate

Structural Information

Molecular Formula

C₂₁H₁₅N₃O₄

SMILES

C1=CC=C2C(=C1)C(=C(N2)O)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)C(=O)O

InChI

InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)

InChIKey

AVEFAUDTSHGJQO-UHFFFAOYSA-N

Compound name

3-(2-hydroxy-1H-indol-3-yl)-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 373.10626 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	374.113536	182.6
[M+Na]+	396.095478	192.8
[M-H]-	372.098984	186.8
[M+NH4]+	391.140083	194.3
[M+K]+	412.069418	184.9
[M+H-H2O]+	356.103520	176.6
[M+HCOO]-	418.104461	197.6
[M+CH3COO]-	432.120111	192.0
[M+Na-2H]-	394.080926	181.1
[M]+	373.10571142	182.8
[M]-	373.10680858	182.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe