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
1
Annotation Hits

0
References

572
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 191.3
[M+Na]+ 403.17612 193.5
[M+NH4]+ 398.22072 195.3
[M+K]+ 419.15006 191.1
[M-H]- 379.17962 183.5
[M+Na-2H]- 401.16157 186.8
[M]+ 380.18635 189.1
[M]- 380.18745 189.1
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