CID 213456

5h-dibenz(b,f)azepine, 5-(3-(4-acetyl-4-phenylpiperidino)propyl)-, hydrochloride

Structural Information

Molecular Formula
C30H32N2O
SMILES
CC(=O)C1(CCN(CC1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)C5=CC=CC=C5
InChI
InChI=1S/C30H32N2O/c1-24(33)30(27-12-3-2-4-13-27)18-22-31(23-19-30)20-9-21-32-28-14-7-5-10-25(28)16-17-26-11-6-8-15-29(26)32/h2-8,10-17H,9,18-23H2,1H3
InChIKey
MJJKGZSJXBVNCM-UHFFFAOYSA-N
Compound name
1-[1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-phenylpiperidin-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.25146 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.25874 214.8
[M+Na]+ 459.24068 218.5
[M-H]- 435.24418 222.4
[M+NH4]+ 454.28528 223.6
[M+K]+ 475.21462 213.8
[M+H-H2O]+ 419.24872 202.5
[M+HCOO]- 481.24966 226.2
[M+CH3COO]- 495.26531 220.5
[M+Na-2H]- 457.22613 216.0
[M]+ 436.25091 208.7
[M]- 436.25201 208.7
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.