CID 112549

63059-59-6

Structural Information

Molecular Formula
C24H42O5S
SMILES
CCCCCCCCCCCCCCCCC(C)C1=CC(=C(C=C1O)S(=O)(=O)O)O
InChI
InChI=1S/C24H42O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-18-23(26)24(19-22(21)25)30(27,28)29/h18-20,25-26H,3-17H2,1-2H3,(H,27,28,29)
InChIKey
SVTFGFLBXLUFME-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

217
Patents

442.2753 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.28258 210.4
[M+Na]+ 465.26452 212.2
[M-H]- 441.26802 207.8
[M+NH4]+ 460.30912 218.4
[M+K]+ 481.23846 205.9
[M+H-H2O]+ 425.27256 202.9
[M+HCOO]- 487.27350 218.9
[M+CH3COO]- 501.28915 225.7
[M+Na-2H]- 463.24997 205.1
[M]+ 442.27475 217.9
[M]- 442.27585 217.9
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

patents stripe