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 182.6
[M+Na]+ 396.09548 192.8
[M-H]- 372.09898 186.8
[M+NH4]+ 391.14008 194.3
[M+K]+ 412.06942 184.9
[M+H-H2O]+ 356.10352 176.6
[M+HCOO]- 418.10446 197.6
[M+CH3COO]- 432.12011 192.0
[M+Na-2H]- 394.08093 181.1
[M]+ 373.10571 182.8
[M]- 373.10681 182.8
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