CID 17834321

83147-64-2

Structural Information

Molecular Formula
C17H32O7S
SMILES
CCCCCCCCCCCCCC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H32O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(16(20)21,14-15(18)19)25(22,23)24/h2-14H2,1H3,(H,18,19)(H,20,21)(H,22,23,24)
InChIKey
IIFCEJZRWBRACT-UHFFFAOYSA-N
Compound name
2-sulfo-2-tridecylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

583
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 190.8
[M+Na]+ 403.17612 191.9
[M-H]- 379.17962 184.8
[M+NH4]+ 398.22072 188.6
[M+K]+ 419.15006 188.4
[M+H-H2O]+ 363.18416 184.8
[M+HCOO]- 425.18510 198.2
[M+CH3COO]- 439.20075 209.4
[M+Na-2H]- 401.16157 188.7
[M]+ 380.18635 197.3
[M]- 380.18745 197.3
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