CID 6480803

(5z)-5-[[4-(hydroxymethyl)phenyl]methylene]-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-2-phenyl-imidazol-4-one

Structural Information

Molecular Formula
C23H21N5O4
SMILES
CC1=NC=C(N1CCN2C(=N/C(=C\C3=CC=C(C=C3)CO)/C2=O)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H21N5O4/c1-16-24-14-21(28(31)32)26(16)11-12-27-22(19-5-3-2-4-6-19)25-20(23(27)30)13-17-7-9-18(15-29)10-8-17/h2-10,13-14,29H,11-12,15H2,1H3/b20-13-
InChIKey
GYEUNKXSQDOOAJ-MOSHPQCFSA-N
Compound name
(5Z)-5-[[4-(hydroxymethyl)phenyl]methylidene]-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2-phenylimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.15936 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.16664 203.6
[M+Na]+ 454.14858 209.6
[M-H]- 430.15208 211.5
[M+NH4]+ 449.19318 209.3
[M+K]+ 470.12252 198.5
[M+H-H2O]+ 414.15662 196.3
[M+HCOO]- 476.15756 222.1
[M+CH3COO]- 490.17321 219.7
[M+Na-2H]- 452.13403 203.2
[M]+ 431.15881 202.5
[M]- 431.15991 202.5
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.