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
2
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]+ 333.217276 182.6
[M+Na]+ 355.199218 186.5
[M-H]- 331.202724 187.1
[M+NH4]+ 350.243823 196.5
[M+K]+ 371.173158 183.4
[M+H-H2O]+ 315.207260 174.1
[M+HCOO]- 377.208201 201.9
[M+CH3COO]- 391.223851 214.2
[M+Na-2H]- 353.184666 179.7
[M]+ 332.20945142 183.9
[M]- 332.21054858 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

patents stripe