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]+ 382.14311 188.5
[M+Na]+ 404.12505 195.5
[M-H]- 380.12855 194.0
[M+NH4]+ 399.16965 200.7
[M+K]+ 420.09899 191.6
[M+H-H2O]+ 364.13309 181.0
[M+HCOO]- 426.13403 205.0
[M+CH3COO]- 440.14968 221.3
[M+Na-2H]- 402.11050 186.4
[M]+ 381.13528 193.3
[M]- 381.13638 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.