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 211.6
[M+Na]+ 519.16930 212.2
[M-H]- 495.17280 206.9
[M+NH4]+ 514.21390 215.7
[M+K]+ 535.14324 206.4
[M+H-H2O]+ 479.17734 204.1
[M+HCOO]- 541.17828 213.6
[M+CH3COO]- 555.19393 226.5
[M+Na-2H]- 517.15475 209.9
[M]+ 496.17953 220.0
[M]- 496.18063 220.0
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.