CID 3038473

Irolapride

Structural Information

Molecular Formula
C19H28N2O3
SMILES
CCCC(=O)C1=CC(=C(C=C1)OC)C(=O)NCC2CCCN2CC
InChI
InChI=1S/C19H28N2O3/c1-4-7-17(22)14-9-10-18(24-3)16(12-14)19(23)20-13-15-8-6-11-21(15)5-2/h9-10,12,15H,4-8,11,13H2,1-3H3,(H,20,23)
InChIKey
XTJJMMJFYXQXOT-UHFFFAOYSA-N
Compound name
5-butanoyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

332.21 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.21728 182.6
[M+Na]+ 355.19922 186.5
[M-H]- 331.20272 187.1
[M+NH4]+ 350.24382 196.5
[M+K]+ 371.17316 183.4
[M+H-H2O]+ 315.20726 174.1
[M+HCOO]- 377.20820 201.9
[M+CH3COO]- 391.22385 214.2
[M+Na-2H]- 353.18467 179.7
[M]+ 332.20945 183.9
[M]- 332.21055 183.9
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.