CID 71351453

4-hydroxy-2-nonenal-mercapturate

Structural Information

Molecular Formula
C14H25NO5S
SMILES
CCCCCC(C(CC=O)SC[C@@H](C(=O)O)NC(=O)C)O
InChI
InChI=1S/C14H25NO5S/c1-3-4-5-6-12(18)13(7-8-16)21-9-11(14(19)20)15-10(2)17/h8,11-13,18H,3-7,9H2,1-2H3,(H,15,17)(H,19,20)/t11-,12?,13?/m0/s1
InChIKey
RMPMZCPVBQOHTK-HIFPTAJRSA-N
Compound name
(2R)-2-acetamido-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

319.14536 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15264 177.0
[M+Na]+ 342.13458 179.6
[M+NH4]+ 337.17918 179.5
[M+K]+ 358.10852 176.5
[M-H]- 318.13808 171.9
[M+Na-2H]- 340.12003 173.5
[M]+ 319.14481 175.5
[M]- 319.14591 175.5
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.