CID 135494300

Deoxyviolacein

Structural Information

Molecular Formula
C20H13N3O2
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)O)C4=C5C=CC=CC5=NC4=O
InChI
InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21,23-24H
InChIKey
JHKIFAKMDLEWJK-UHFFFAOYSA-N
Compound name
3-[2-hydroxy-5-(1H-indol-3-yl)-1H-pyrrol-3-yl]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

174
Patents

327.10077 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10805 173.3
[M+Na]+ 350.08999 185.8
[M-H]- 326.09349 180.7
[M+NH4]+ 345.13459 188.9
[M+K]+ 366.06393 177.6
[M+H-H2O]+ 310.09803 166.1
[M+HCOO]- 372.09897 193.9
[M+CH3COO]- 386.11462 185.2
[M+Na-2H]- 348.07544 174.3
[M]+ 327.10022 175.6
[M]- 327.10132 175.6
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