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

2
Patents

373.10626 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11354 187.3
[M+Na]+ 396.09548 200.3
[M+NH4]+ 391.14008 192.5
[M+K]+ 412.06942 201.2
[M-H]- 372.09898 189.1
[M+Na-2H]- 394.08093 191.6
[M]+ 373.10571 189.4
[M]- 373.10681 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe