CID 129903458

N-[(3-bromo-4,5-dihydroisoxazol-5-yl)methyl]-2-(2-oxo-5-phenyl-3h-1,4-benzodiazepin-1-yl)acetamide

Structural Information

Molecular Formula
C21H19BrN4O3
SMILES
C1C(ON=C1Br)CNC(=O)CN2C(=O)CN=C(C3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C21H19BrN4O3/c22-18-10-15(29-25-18)11-23-19(27)13-26-17-9-5-4-8-16(17)21(24-12-20(26)28)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,23,27)
InChIKey
PMYJRQBPSABAIH-UHFFFAOYSA-N
Compound name
N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.06406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.07134 198.5
[M+Na]+ 477.05328 206.7
[M-H]- 453.05678 208.9
[M+NH4]+ 472.09788 207.5
[M+K]+ 493.02722 199.7
[M+H-H2O]+ 437.06132 194.0
[M+HCOO]- 499.06226 213.0
[M+CH3COO]- 513.07791 208.2
[M+Na-2H]- 475.03873 200.8
[M]+ 454.06351 213.7
[M]- 454.06461 213.7
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.