CID 109153

68133-71-1

Structural Information

Molecular Formula
C17H32O7S
SMILES
CCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H32O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-17(20)15(14-16(18)19)25(21,22)23/h15H,2-14H2,1H3,(H,18,19)(H,21,22,23)
InChIKey
NRSQPVIYNPNNKJ-UHFFFAOYSA-N
Compound name
4-oxo-3-sulfo-4-tridecoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

177
Patents

380.1869 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19418 191.2
[M+Na]+ 403.17612 194.0
[M+NH4]+ 398.22072 203.1
[M+K]+ 419.15006 190.4
[M-H]- 379.17962 184.3
[M+Na-2H]- 401.16157 187.0
[M]+ 380.18635 189.3
[M]- 380.18745 189.3
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

patents stripe