CID 4144032

87001-23-8

Structural Information

Molecular Formula
C31H38O6S
SMILES
CCCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C31H38O6S/c1-2-3-4-5-6-7-8-12-15-30(31(32)33)37-27-18-22-29(23-19-27)38(34,35)28-20-16-26(17-21-28)36-24-25-13-10-9-11-14-25/h9-11,13-14,16-23,30H,2-8,12,15,24H2,1H3,(H,32,33)
InChIKey
KVZPIOXADNZHBJ-UHFFFAOYSA-N
Compound name
2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

538.2389 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.24618 230.8
[M+Na]+ 561.22812 241.7
[M+NH4]+ 556.27272 234.8
[M+K]+ 577.20206 232.3
[M-H]- 537.23162 234.1
[M+Na-2H]- 559.21357 237.4
[M]+ 538.23835 233.7
[M]- 538.23945 233.7
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