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
2
Annotation Hits

320
References

1298
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.