CID 3068757

83737-42-2

Structural Information

Molecular Formula
C27H28ClN3O3
SMILES
CN1C(CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3)CNC(=O)CC4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C27H28ClN3O3/c1-31-21(16-29-26(32)14-18-9-12-24(33-2)25(13-18)34-3)17-30-27(19-7-5-4-6-8-19)22-15-20(28)10-11-23(22)31/h4-13,15,21H,14,16-17H2,1-3H3,(H,29,32)
InChIKey
QXLZZSJAJQQFRU-UHFFFAOYSA-N
Compound name
N-[(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.18192 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.18920 219.0
[M+Na]+ 500.17114 233.1
[M+NH4]+ 495.21574 224.8
[M+K]+ 516.14508 224.7
[M-H]- 476.17464 224.7
[M+Na-2H]- 498.15659 226.2
[M]+ 477.18137 223.1
[M]- 477.18247 223.1
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.