CID 10405534

Prasugrel metabolite

Structural Information

Molecular Formula
C18H20FNO3S
SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C(=O)O)/C3)S
InChI
InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-
InChIKey
ZWUQVNSJSJHFPS-XFXZXTDPSA-N
Compound name
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

77
Patents

349.1148 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12208 172.7
[M+Na]+ 372.10402 178.2
[M-H]- 348.10752 177.8
[M+NH4]+ 367.14862 179.2
[M+K]+ 388.07796 172.5
[M+H-H2O]+ 332.11206 164.0
[M+HCOO]- 394.11300 181.7
[M+CH3COO]- 408.12865 211.4
[M+Na-2H]- 370.08947 168.3
[M]+ 349.11425 171.7
[M]- 349.11535 171.7
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

patents stripe