CID 4031

Mebeverine

Structural Information

Molecular Formula
C25H35NO5
SMILES
CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC
InChI
InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
InChIKey
VYVKHNNGDFVQGA-UHFFFAOYSA-N
Compound name
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

207
References

4202
Patents

429.25153 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.25881 207.1
[M+Na]+ 452.24075 217.6
[M+NH4]+ 447.28535 212.1
[M+K]+ 468.21469 211.1
[M-H]- 428.24425 210.3
[M+Na-2H]- 450.22620 212.1
[M]+ 429.25098 209.3
[M]- 429.25208 209.3
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