CID 71712269

Clopidogrel thiol metabolite h4

Structural Information

Molecular Formula
C16H18ClNO4S
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CC[C@H](/C(=C\C(=O)O)/C2)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/h2-5,8,13,15,23H,6-7,9H2,1H3,(H,19,20)/b10-8-/t13-,15+/m1/s1
InChIKey
CWUDNVCEAAXNQA-VLODSAPTSA-N
Compound name
(2Z)-2-[(4R)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

86
Patents

355.0645 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07178 178.1
[M+Na]+ 378.05372 188.5
[M+NH4]+ 373.09832 184.1
[M+K]+ 394.02766 181.7
[M-H]- 354.05722 179.1
[M+Na-2H]- 376.03917 181.5
[M]+ 355.06395 180.3
[M]- 355.06505 180.3
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

patents stripe