CID 169501972

Amisulpride metabolite c32

Structural Information

Molecular Formula
C18H27N3O4S
SMILES
CCN1CC(=CC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)C
InChI
InChI=1S/C18H27N3O4S/c1-5-21-11-12(3)7-13(21)10-20-18(22)14-8-17(26(23,24)6-2)15(19)9-16(14)25-4/h7-9,13H,5-6,10-11,19H2,1-4H3,(H,20,22)
InChIKey
LQHKMDIRTYITDO-UHFFFAOYSA-N
Compound name
4-amino-N-[(1-ethyl-4-methyl-2,5-dihydropyrrol-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

381.17224 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17952 190.9
[M+Na]+ 404.16146 197.5
[M-H]- 380.16496 196.2
[M+NH4]+ 399.20606 203.4
[M+K]+ 420.13540 193.4
[M+H-H2O]+ 364.16950 183.3
[M+HCOO]- 426.17044 206.8
[M+CH3COO]- 440.18609 222.8
[M+Na-2H]- 402.14691 188.0
[M]+ 381.17169 195.4
[M]- 381.17279 195.4
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.