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
7
Annotation Hits

208
References

4308
Patents

429.25153 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.258806 208.8
[M+Na]+ 452.240748 211.6
[M-H]- 428.244254 215.5
[M+NH4]+ 447.285353 218.6
[M+K]+ 468.214688 210.5
[M+H-H2O]+ 412.248790 198.4
[M+HCOO]- 474.249731 230.0
[M+CH3COO]- 488.265381 236.8
[M+Na-2H]- 450.226196 206.2
[M]+ 429.25098142 218.4
[M]- 429.25207858 218.4
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