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]+ 358.11861 179.5
[M+Na]+ 380.10055 189.9
[M-H]- 356.10405 184.5
[M+NH4]+ 375.14515 192.4
[M+K]+ 396.07449 181.6
[M+H-H2O]+ 340.10859 173.0
[M+HCOO]- 402.10953 196.0
[M+CH3COO]- 416.12518 189.5
[M+Na-2H]- 378.08600 178.8
[M]+ 357.11078 179.6
[M]- 357.11188 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.