CID 39759

2h-1,4-benzodiazepin-2-one, 1,3-dihydro-7-chloro-3-((4-hydroxyphenyl)methyl)-5-phenyl-, (s)-

Structural Information

Molecular Formula
C22H17ClN2O2
SMILES
C1=CC=C(C=C1)C2=N[C@H](C(=O)NC3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)O
InChI
InChI=1S/C22H17ClN2O2/c23-16-8-11-19-18(13-16)21(15-4-2-1-3-5-15)24-20(22(27)25-19)12-14-6-9-17(26)10-7-14/h1-11,13,20,26H,12H2,(H,25,27)/t20-/m0/s1
InChIKey
DWQPHVZCAFGJBO-FQEVSTJZSA-N
Compound name
(3S)-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.09787 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10515 190.6
[M+Na]+ 399.08709 199.8
[M-H]- 375.09059 197.0
[M+NH4]+ 394.13169 200.0
[M+K]+ 415.06103 195.9
[M+H-H2O]+ 359.09513 181.2
[M+HCOO]- 421.09607 202.1
[M+CH3COO]- 435.11172 199.4
[M+Na-2H]- 397.07254 193.5
[M]+ 376.09732 187.9
[M]- 376.09842 187.9
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.