CID 11719231

Chembl436751

Structural Information

Molecular Formula
C24H20N4O5
SMILES
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])OC)C4=CC=CC=C4
InChI
InChI=1S/C24H20N4O5/c1-27-19-11-7-6-10-17(19)21(15-8-4-3-5-9-15)25-22(24(27)30)26-23(29)18-13-12-16(28(31)32)14-20(18)33-2/h3-14,22H,1-2H3,(H,26,29)
InChIKey
DMPSINIEXXLEKP-UHFFFAOYSA-N
Compound name
2-methoxy-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.14337 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.15065 210.0
[M+Na]+ 467.13259 214.5
[M-H]- 443.13609 219.3
[M+NH4]+ 462.17719 215.2
[M+K]+ 483.10653 211.8
[M+H-H2O]+ 427.14063 202.7
[M+HCOO]- 489.14157 228.5
[M+CH3COO]- 503.15722 228.5
[M+Na-2H]- 465.11804 213.9
[M]+ 444.14282 207.2
[M]- 444.14392 207.2
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

No patent data available for this compound.