CID 5279358

Schembl642644

Structural Information

Molecular Formula
C27H27N3O3
SMILES
CC(C)(C)C1=CC(=C(C=C1)OC)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C27H27N3O3/c1-27(2,3)18-14-15-22(33-4)20(16-18)25(31)30-24-26(32)28-21-13-9-8-12-19(21)23(29-24)17-10-6-5-7-11-17/h5-16,24H,1-4H3,(H,28,32)(H,30,31)
InChIKey
UTRWGBHBIYVHQU-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-methoxy-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

441.20523 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.21251 212.6
[M+Na]+ 464.19445 217.8
[M-H]- 440.19795 220.3
[M+NH4]+ 459.23905 218.6
[M+K]+ 480.16839 217.0
[M+H-H2O]+ 424.20249 202.4
[M+HCOO]- 486.20343 226.8
[M+CH3COO]- 500.21908 232.1
[M+Na-2H]- 462.17990 214.4
[M]+ 441.20468 209.8
[M]- 441.20578 209.8
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.