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
2
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 233.4
[M+Na]+ 561.22812 234.2
[M-H]- 537.23162 239.4
[M+NH4]+ 556.27272 237.0
[M+K]+ 577.20206 228.6
[M+H-H2O]+ 521.23616 222.2
[M+HCOO]- 583.23710 244.7
[M+CH3COO]- 597.25275 243.4
[M+Na-2H]- 559.21357 230.6
[M]+ 538.23835 240.9
[M]- 538.23945 240.9
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