CID 46870019

N-8-mercaptooctanoylthreonine phosphate

Structural Information

Molecular Formula
C12H24NO7PS
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O
InChI
InChI=1S/C12H24NO7PS/c1-9(20-21(17,18)19)11(12(15)16)13-10(14)7-5-3-2-4-6-8-22/h9,11,22H,2-8H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t9-,11+/m1/s1
InChIKey
WKMFNKCCBNAWBN-KOLCDFICSA-N
Compound name
(2S,3R)-3-phosphonooxy-2-(8-sulfanyloctanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

357.1011 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.10838 181.1
[M+Na]+ 380.09032 181.7
[M-H]- 356.09382 174.6
[M+NH4]+ 375.13492 191.3
[M+K]+ 396.06426 180.6
[M+H-H2O]+ 340.09836 172.3
[M+HCOO]- 402.09930 194.1
[M+CH3COO]- 416.11495 208.3
[M+Na-2H]- 378.07577 175.6
[M]+ 357.10055 185.9
[M]- 357.10165 185.9
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

patents stripe