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

3
Patents

455.23212 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.23940 216.5
[M+Na]+ 478.22134 220.4
[M-H]- 454.22484 219.3
[M+NH4]+ 473.26594 218.3
[M+K]+ 494.19528 215.4
[M+H-H2O]+ 438.22938 201.5
[M+HCOO]- 500.23032 222.6
[M+CH3COO]- 514.24597 220.1
[M+Na-2H]- 476.20679 217.1
[M]+ 455.23157 209.0
[M]- 455.23267 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