CID 5279367

Schembl642460

Structural Information

Molecular Formula
C24H19N3O4
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C24H19N3O4/c1-31-24(30)17-13-11-16(12-14-17)22(28)27-21-23(29)25-19-10-6-5-9-18(19)20(26-21)15-7-3-2-4-8-15/h2-14,21H,1H3,(H,25,29)(H,27,28)
InChIKey
COAUZWBFLJBUKV-UHFFFAOYSA-N
Compound name
methyl 4-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

413.13754 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14482 200.2
[M+Na]+ 436.12676 205.2
[M-H]- 412.13026 207.9
[M+NH4]+ 431.17136 206.7
[M+K]+ 452.10070 205.1
[M+H-H2O]+ 396.13480 189.8
[M+HCOO]- 458.13574 216.4
[M+CH3COO]- 472.15139 207.7
[M+Na-2H]- 434.11221 202.4
[M]+ 413.13699 196.7
[M]- 413.13809 196.7
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.