CID 165361851

Clopidogrel endo thiol metabolite

Structural Information

Molecular Formula
C16H18ClNO4S
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC(=C(C2)CC(=O)O)S
InChI
InChI=1S/C16H18ClNO4S/c1-22-16(21)15(11-4-2-3-5-12(11)17)18-7-6-13(23)10(9-18)8-14(19)20/h2-5,15,23H,6-9H2,1H3,(H,19,20)/t15-/m0/s1
InChIKey
CXPJTQJWJQRBOF-HNNXBMFYSA-N
Compound name
2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

355.0645 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07178 176.0
[M+Na]+ 378.05372 181.9
[M-H]- 354.05722 179.8
[M+NH4]+ 373.09832 188.0
[M+K]+ 394.02766 177.3
[M+H-H2O]+ 338.06176 169.4
[M+HCOO]- 400.06270 182.7
[M+CH3COO]- 414.07835 208.3
[M+Na-2H]- 376.03917 172.9
[M]+ 355.06395 179.7
[M]- 355.06505 179.7
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.