CID 5279344

Schembl642994

Structural Information

Molecular Formula
C29H24N4O5
SMILES
COC1=CC=CC(=C1)C2(C3=CC=CC=C3NC(=O)C(N2)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C29H24N4O5/c1-38-23-11-7-10-21(18-23)29(20-8-3-2-4-9-20)24-12-5-6-13-25(24)30-28(35)26(32-29)31-27(34)19-14-16-22(17-15-19)33(36)37/h2-18,26,32H,1H3,(H,30,35)(H,31,34)
InChIKey
UDERWTPBSHMZEE-UHFFFAOYSA-N
Compound name
N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

508.17468 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.18196 227.3
[M+Na]+ 531.16390 229.0
[M-H]- 507.16740 235.9
[M+NH4]+ 526.20850 229.5
[M+K]+ 547.13784 224.1
[M+H-H2O]+ 491.17194 218.7
[M+HCOO]- 553.17288 240.9
[M+CH3COO]- 567.18853 233.4
[M+Na-2H]- 529.14935 231.2
[M]+ 508.17413 218.9
[M]- 508.17523 218.9
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.