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 177.9
[M+Na]+ 342.13458 178.8
[M-H]- 318.13808 173.7
[M+NH4]+ 337.17918 190.1
[M+K]+ 358.10852 176.7
[M+H-H2O]+ 302.14262 171.1
[M+HCOO]- 364.14356 188.0
[M+CH3COO]- 378.15921 205.9
[M+Na-2H]- 340.12003 171.8
[M]+ 319.14481 181.3
[M]- 319.14591 181.3
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

No patent data available for this compound.