CID 5279372

Schembl642425

Structural Information

Molecular Formula
C25H21N3O5
SMILES
COC1=C(C=CC(=C1)C(=O)OC)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C25H21N3O5/c1-32-20-14-16(25(31)33-2)12-13-18(20)23(29)28-22-24(30)26-19-11-7-6-10-17(19)21(27-22)15-8-4-3-5-9-15/h3-14,22H,1-2H3,(H,26,30)(H,28,29)
InChIKey
HONQCNPNXWETRX-UHFFFAOYSA-N
Compound name
methyl 3-methoxy-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

443.14813 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.15541 207.4
[M+Na]+ 466.13735 212.5
[M-H]- 442.14085 215.3
[M+NH4]+ 461.18195 212.9
[M+K]+ 482.11129 213.4
[M+H-H2O]+ 426.14539 196.8
[M+HCOO]- 488.14633 223.4
[M+CH3COO]- 502.16198 230.8
[M+Na-2H]- 464.12280 208.6
[M]+ 443.14758 205.9
[M]- 443.14868 205.9
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.