CID 81069

6596-77-6

Structural Information

Molecular Formula
C24H42O5S
SMILES
CCCCCCCCCCCCCCCCCCC1=CC(=C(C=C1O)S(=O)(=O)O)O
InChI
InChI=1S/C24H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(26)24(20-22(21)25)30(27,28)29/h19-20,25-26H,2-18H2,1H3,(H,27,28,29)
InChIKey
GMEWXTUITOHSIL-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-4-octadecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

442.2753 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.28258 210.3
[M+Na]+ 465.26452 212.4
[M-H]- 441.26802 207.6
[M+NH4]+ 460.30912 218.3
[M+K]+ 481.23846 205.4
[M+H-H2O]+ 425.27256 202.5
[M+HCOO]- 487.27350 219.8
[M+CH3COO]- 501.28915 224.9
[M+Na-2H]- 463.24997 206.1
[M]+ 442.27475 218.4
[M]- 442.27585 218.4
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