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 290.5
[M+Na]+ 801.47682 267.0
[M-H]- 777.48032 249.8
[M+NH4]+ 796.52142 265.9
[M+K]+ 817.45076 275.0
[M+H-H2O]+ 761.48486 278.4
[M+HCOO]- 823.48580 282.5
[M+CH3COO]- 837.50145 286.1
[M+Na-2H]- 799.46227 282.7
[M]+ 778.48705 270.2
[M]- 778.48815 270.2
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.