CID 214291

Isonipecotamide, 1-(3-(5h-dibenz(b,f)azepin-5-yl)propyl)-4-phenyl-, monohydrochloride

Structural Information

Molecular Formula
C29H31N3O
SMILES
C1CN(CCC1(C2=CC=CC=C2)C(=O)N)CCCN3C4=CC=CC=C4C=CC5=CC=CC=C53
InChI
InChI=1S/C29H31N3O/c30-28(33)29(25-11-2-1-3-12-25)17-21-31(22-18-29)19-8-20-32-26-13-6-4-9-23(26)15-16-24-10-5-7-14-27(24)32/h1-7,9-16H,8,17-22H2,(H2,30,33)
InChIKey
GFOVOJYLSISMSU-UHFFFAOYSA-N
Compound name
1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-phenylpiperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.2467 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.25398 213.5
[M+Na]+ 460.23592 217.0
[M-H]- 436.23942 220.9
[M+NH4]+ 455.28052 221.9
[M+K]+ 476.20986 212.7
[M+H-H2O]+ 420.24396 201.3
[M+HCOO]- 482.24490 225.8
[M+CH3COO]- 496.26055 219.1
[M+Na-2H]- 458.22137 215.4
[M]+ 437.24615 206.0
[M]- 437.24725 206.0
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

No patent data available for this compound.