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

194
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 212.1
[M+Na]+ 465.26452 218.6
[M+NH4]+ 460.30912 215.1
[M+K]+ 481.23846 211.2
[M-H]- 441.26802 209.6
[M+Na-2H]- 463.24997 211.0
[M]+ 442.27475 212.4
[M]- 442.27585 212.4
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