CID 3947

Lofepramine

Structural Information

Molecular Formula
C26H27ClN2O
SMILES
CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3
InChIKey
SAPNXPWPAUFAJU-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

152
References

12760
Patents

418.18118 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18846 202.2
[M+Na]+ 441.17040 208.0
[M-H]- 417.17390 210.0
[M+NH4]+ 436.21500 213.5
[M+K]+ 457.14434 205.3
[M+H-H2O]+ 401.17844 193.2
[M+HCOO]- 463.17938 215.5
[M+CH3COO]- 477.19503 210.4
[M+Na-2H]- 439.15585 204.7
[M]+ 418.18063 202.9
[M]- 418.18173 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe