CID 3955

Loperamide

Structural Information

Molecular Formula
C29H33ClN2O2
SMILES
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
InChIKey
RDOIQAHITMMDAJ-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1948
References

91688
Patents

476.22305 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.230326 217.8
[M+Na]+ 499.212268 219.8
[M-H]- 475.215774 226.9
[M+NH4]+ 494.256873 225.1
[M+K]+ 515.186208 213.3
[M+H-H2O]+ 459.220310 205.9
[M+HCOO]- 521.221251 227.2
[M+CH3COO]- 535.236901 236.9
[M+Na-2H]- 497.197716 218.2
[M]+ 476.22250142 216.0
[M]- 476.22359858 216.0
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