CID 21118896

69880-77-9

Structural Information

Molecular Formula
C32H50O7S2
SMILES
CCCCCCCCCCC1=C(C=CC(=C1)OC2=CC(=C(C=C2)S(=O)(=O)O)CCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C32H50O7S2/c1-3-5-7-9-11-13-15-17-19-27-25-29(21-23-31(27)40(33,34)35)39-30-22-24-32(41(36,37)38)28(26-30)20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKey
GPLSETFOKIMUQT-UHFFFAOYSA-N
Compound name
2-decyl-4-(3-decyl-4-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.2998 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.30708 247.5
[M+Na]+ 633.28902 247.6
[M-H]- 609.29252 247.8
[M+NH4]+ 628.33362 248.7
[M+K]+ 649.26296 239.4
[M+H-H2O]+ 593.29706 237.5
[M+HCOO]- 655.29800 251.2
[M+CH3COO]- 669.31365 254.0
[M+Na-2H]- 631.27447 243.9
[M]+ 610.29925 258.8
[M]- 610.30035 258.8
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.