CID 169501831

Thiol active metabolite

Structural Information

Molecular Formula
C16H24ClNO4S
SMILES
COC(=O)[C@H](C1CCCCC1Cl)N2CCC(/C(=C\C(=O)O)/C2)S
InChI
InChI=1S/C16H24ClNO4S/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/h8,11-13,15,23H,2-7,9H2,1H3,(H,19,20)/b10-8-/t11?,12?,13?,15-/m0/s1
InChIKey
GGUKRVPRXIWLTL-LYIWMJGASA-N
Compound name
(2Z)-2-[1-[(1S)-1-(2-chlorocyclohexyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

361.11145 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.118726 180.7
[M+Na]+ 384.100668 182.9
[M-H]- 360.104174 182.9
[M+NH4]+ 379.145273 192.2
[M+K]+ 400.074608 178.7
[M+H-H2O]+ 344.108710 174.7
[M+HCOO]- 406.109651 181.8
[M+CH3COO]- 420.125301 208.5
[M+Na-2H]- 382.086116 174.0
[M]+ 361.11090142 178.1
[M]- 361.11199858 178.1
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.