CID 169501917

Amisulpride metabolite c31

Structural Information

Molecular Formula
C17H23N3O5S
SMILES
CCN1C(C=CC1=O)CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
InChI
InChI=1S/C17H23N3O5S/c1-4-20-11(6-7-16(20)21)10-19-17(22)12-8-15(26(23,24)5-2)13(18)9-14(12)25-3/h6-9,11H,4-5,10,18H2,1-3H3,(H,19,22)
InChIKey
ISMAJSGJHRZYSN-UHFFFAOYSA-N
Compound name
4-amino-N-[(1-ethyl-5-oxo-2H-pyrrol-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.13583 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.14311 190.0
[M+Na]+ 404.12505 197.3
[M+NH4]+ 399.16965 193.5
[M+K]+ 420.09899 194.1
[M-H]- 380.12855 190.3
[M+Na-2H]- 402.11050 191.9
[M]+ 381.13528 191.0
[M]- 381.13638 191.0
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.