CID 136630937

Deoxyviolaceinate

Structural Information

Molecular Formula
C21H15N3O3
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)O)C4=C(NC5=CC=CC=C54)O
InChI
InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)
InChIKey
YNGCGCMGWQFYIK-UHFFFAOYSA-N
Compound name
3-(2-hydroxy-1H-indol-3-yl)-5-(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.11133 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.118606 179.5
[M+Na]+ 380.100548 189.9
[M-H]- 356.104054 184.5
[M+NH4]+ 375.145153 192.4
[M+K]+ 396.074488 181.6
[M+H-H2O]+ 340.108590 173.0
[M+HCOO]- 402.109531 196.0
[M+CH3COO]- 416.125181 189.5
[M+Na-2H]- 378.085996 178.8
[M]+ 357.11078142 179.6
[M]- 357.11187858 179.6
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

No patent data available for this compound.