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

13284
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.