CID 90657760

Protodeoxyviolaceinate

Structural Information

Molecular Formula
C21H15N3O2
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)O)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)
InChIKey
SFLGFRJGKHRRID-UHFFFAOYSA-N
Compound name
3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

341.11642 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.123696 176.5
[M+Na]+ 364.105638 186.8
[M-H]- 340.109144 182.3
[M+NH4]+ 359.150243 190.5
[M+K]+ 380.079578 178.4
[M+H-H2O]+ 324.113680 169.4
[M+HCOO]- 386.114621 194.4
[M+CH3COO]- 400.130271 186.9
[M+Na-2H]- 362.091086 176.5
[M]+ 341.11587142 176.5
[M]- 341.11696858 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe