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
2
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]+ 382.143106 188.5
[M+Na]+ 404.125048 195.5
[M-H]- 380.128554 194.0
[M+NH4]+ 399.169653 200.7
[M+K]+ 420.098988 191.6
[M+H-H2O]+ 364.133090 181.0
[M+HCOO]- 426.134031 205.0
[M+CH3COO]- 440.149681 221.3
[M+Na-2H]- 402.110496 186.4
[M]+ 381.13528142 193.3
[M]- 381.13637858 193.3
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

No patent data available for this compound.