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]+ 382.179516 190.9
[M+Na]+ 404.161458 197.5
[M-H]- 380.164964 196.2
[M+NH4]+ 399.206063 203.4
[M+K]+ 420.135398 193.4
[M+H-H2O]+ 364.169500 183.3
[M+HCOO]- 426.170441 206.8
[M+CH3COO]- 440.186091 222.8
[M+Na-2H]- 402.146906 188.0
[M]+ 381.17169142 195.4
[M]- 381.17278858 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

literature stripe

Patent stripe

No patent data available for this compound.