CID 129903623

1-[2-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d]isoxazol-5-yl)-2-oxo-ethyl]-5-phenyl-3h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C22H19BrN4O3
SMILES
C1C2C(CN1C(=O)CN3C(=O)CN=C(C4=CC=CC=C43)C5=CC=CC=C5)ON=C2Br
InChI
InChI=1S/C22H19BrN4O3/c23-22-16-11-26(12-18(16)30-25-22)20(29)13-27-17-9-5-4-8-15(17)21(24-10-19(27)28)14-6-2-1-3-7-14/h1-9,16,18H,10-13H2
InChIKey
RHPPZGBFRKPFDF-UHFFFAOYSA-N
Compound name
1-[2-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-2-oxoethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.06406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.07134 203.1
[M+Na]+ 489.05328 213.1
[M-H]- 465.05678 214.0
[M+NH4]+ 484.09788 213.6
[M+K]+ 505.02722 205.4
[M+H-H2O]+ 449.06132 199.7
[M+HCOO]- 511.06226 214.7
[M+CH3COO]- 525.07791 212.9
[M+Na-2H]- 487.03873 201.9
[M]+ 466.06351 218.4
[M]- 466.06461 218.4
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.