CID 86146140

2-amino-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoic acid

Structural Information

Molecular Formula
C12H23NO4S
SMILES
CCCCCC(C(CC=O)SCC(C(=O)O)N)O
InChI
InChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)
InChIKey
SALPDUSHMTYYOH-UHFFFAOYSA-N
Compound name
2-amino-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

277.13477 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14205 167.7
[M+Na]+ 300.12399 169.5
[M-H]- 276.12749 163.3
[M+NH4]+ 295.16859 181.5
[M+K]+ 316.09793 167.0
[M+H-H2O]+ 260.13203 161.2
[M+HCOO]- 322.13297 178.4
[M+CH3COO]- 336.14862 197.9
[M+Na-2H]- 298.10944 162.3
[M]+ 277.13422 169.2
[M]- 277.13532 169.2
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.