CID 11053

Violacein

Structural Information

Molecular Formula
C20H13N3O3
SMILES
C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O
InChI
InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,23-25H
InChIKey
SHLJIZCPRXXHHZ-UHFFFAOYSA-N
Compound name
3-[2-hydroxy-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrol-3-yl]indol-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

316
References

1323
Patents

343.0957 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10298 176.5
[M+Na]+ 366.08492 189.0
[M-H]- 342.08842 183.1
[M+NH4]+ 361.12952 191.0
[M+K]+ 382.05886 181.0
[M+H-H2O]+ 326.09296 169.8
[M+HCOO]- 388.09390 195.7
[M+CH3COO]- 402.10955 187.9
[M+Na-2H]- 364.07037 176.7
[M]+ 343.09515 178.9
[M]- 343.09625 178.9
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