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]+ 362.11873 180.7
[M+Na]+ 384.10067 182.9
[M-H]- 360.10417 182.9
[M+NH4]+ 379.14527 192.2
[M+K]+ 400.07461 178.7
[M+H-H2O]+ 344.10871 174.7
[M+HCOO]- 406.10965 181.8
[M+CH3COO]- 420.12530 208.5
[M+Na-2H]- 382.08612 174.0
[M]+ 361.11090 178.1
[M]- 361.11200 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.