CID 92039063

69834-20-4

Structural Information

Molecular Formula
C44H74O7S2
SMILES
CCCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC2=CC(=C(C=C2)S(=O)(=O)O)CCCCCCCCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C44H74O7S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-37-41(33-35-43(39)52(45,46)47)51-42-34-36-44(53(48,49)50)40(38-42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3,(H,45,46,47)(H,48,49,50)
InChIKey
BMXMEKSCQKZHDQ-UHFFFAOYSA-N
Compound name
2-hexadecyl-4-(3-hexadecyl-4-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.4876 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.49488 286.3
[M+Na]+ 801.47682 290.8
[M+NH4]+ 796.52142 284.6
[M+K]+ 817.45076 284.5
[M-H]- 777.48032 270.8
[M+Na-2H]- 799.46227 283.5
[M]+ 778.48705 283.0
[M]- 778.48815 283.0
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.