CID 11970638

75896-37-6

Structural Information

Molecular Formula
C21H36O9S2
SMILES
CCCCCCCCCCCCC1=CC(=C(C(=C1)S(=O)(=O)O)OCC(CO)O)S(=O)(=O)O
InChI
InChI=1S/C21H36O9S2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-19(31(24,25)26)21(30-16-18(23)15-22)20(14-17)32(27,28)29/h13-14,18,22-23H,2-12,15-16H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKey
YBDJVMZAQFJJQF-UHFFFAOYSA-N
Compound name
2-(2,3-dihydroxypropoxy)-5-dodecylbenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.18008 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.18736 214.9
[M+Na]+ 519.16930 218.1
[M+NH4]+ 514.21390 215.0
[M+K]+ 535.14324 213.3
[M-H]- 495.17280 208.9
[M+Na-2H]- 517.15475 211.9
[M]+ 496.17953 213.9
[M]- 496.18063 213.9
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.