CID 5279331

Schembl643032

Structural Information

Molecular Formula
C25H23N3O3
SMILES
COC1=CC=CC(=C1)CCC(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C25H23N3O3/c1-31-19-11-7-8-17(16-19)14-15-22(29)27-24-25(30)26-21-13-6-5-12-20(21)23(28-24)18-9-3-2-4-10-18/h2-13,16,24H,14-15H2,1H3,(H,26,30)(H,27,29)
InChIKey
KUAHYDKSCWKFPP-UHFFFAOYSA-N
Compound name
3-(3-methoxyphenyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

413.17395 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18123 203.0
[M+Na]+ 436.16317 207.9
[M-H]- 412.16667 210.3
[M+NH4]+ 431.20777 209.7
[M+K]+ 452.13711 206.4
[M+H-H2O]+ 396.17121 192.3
[M+HCOO]- 458.17215 219.4
[M+CH3COO]- 472.18780 210.3
[M+Na-2H]- 434.14862 205.5
[M]+ 413.17340 199.7
[M]- 413.17450 199.7
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.