CID 111475

68958-55-4

Structural Information

Molecular Formula
C14H30O9S2
SMILES
CC(C)CCCCCOCC(CS(=O)(=O)O)OC(C)(CS(=O)(=O)O)O
InChI
InChI=1S/C14H30O9S2/c1-12(2)7-5-4-6-8-22-9-13(10-24(16,17)18)23-14(3,15)11-25(19,20)21/h12-13,15H,4-11H2,1-3H3,(H,16,17,18)(H,19,20,21)
InChIKey
JFCVJYKZSDUTRA-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[1-(6-methylheptoxy)-3-sulfopropan-2-yl]oxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.13312 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14040 189.9
[M+Na]+ 429.12234 190.5
[M-H]- 405.12584 183.4
[M+NH4]+ 424.16694 189.9
[M+K]+ 445.09628 187.7
[M+H-H2O]+ 389.13038 183.9
[M+HCOO]- 451.13132 198.0
[M+CH3COO]- 465.14697 209.9
[M+Na-2H]- 427.10779 190.7
[M]+ 406.13257 193.3
[M]- 406.13367 193.3
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

No patent data available for this compound.