CID 3053098

69541-17-9

Structural Information

Molecular Formula
C27H29N5O2
SMILES
C1CN(CCN1CCC2=CC=CC=C2)CCC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5
InChI
InChI=1S/C27H29N5O2/c33-25(13-16-31-19-17-30(18-20-31)15-12-21-7-2-1-3-8-21)32-24-11-5-4-9-22(24)27(34)29-23-10-6-14-28-26(23)32/h1-11,14H,12-13,15-20H2,(H,29,34)
InChIKey
JIIBGIJSDBKGAU-UHFFFAOYSA-N
Compound name
11-[3-[4-(2-phenylethyl)piperazin-1-yl]propanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

455.23212 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.239396 216.5
[M+Na]+ 478.221338 220.4
[M-H]- 454.224844 219.3
[M+NH4]+ 473.265943 218.3
[M+K]+ 494.195278 215.4
[M+H-H2O]+ 438.229380 201.5
[M+HCOO]- 500.230321 222.6
[M+CH3COO]- 514.245971 220.1
[M+Na-2H]- 476.206786 217.1
[M]+ 455.23157142 209.0
[M]- 455.23266858 209.0
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