CID 53743

Vufb-9069

Structural Information

Molecular Formula
C28H29ClN4O
SMILES
C1CN(CCN1CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H29ClN4O/c29-23-12-13-26-25(20-23)28(22-8-3-1-4-9-22)30-21-27(34)33(26)15-7-14-31-16-18-32(19-17-31)24-10-5-2-6-11-24/h1-6,8-13,20H,7,14-19,21H2
InChIKey
WHRDCHPONAMGPJ-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.203 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21028 221.4
[M+Na]+ 495.19222 227.2
[M-H]- 471.19572 228.0
[M+NH4]+ 490.23682 224.4
[M+K]+ 511.16616 221.7
[M+H-H2O]+ 455.20026 205.5
[M+HCOO]- 517.20120 227.4
[M+CH3COO]- 531.21685 226.1
[M+Na-2H]- 493.17767 220.6
[M]+ 472.20245 216.3
[M]- 472.20355 216.3
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

patents stripe