CID 19070378

141476-54-2

Structural Information

Molecular Formula
C26H34O7S
SMILES
CCCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)OC(=O)C
InChI
InChI=1S/C26H34O7S/c1-3-4-5-6-7-8-9-10-11-25(26(28)29)33-22-14-18-24(19-15-22)34(30,31)23-16-12-21(13-17-23)32-20(2)27/h12-19,25H,3-11H2,1-2H3,(H,28,29)
InChIKey
DTALFWVPCKEZKJ-UHFFFAOYSA-N
Compound name
2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

490.2025 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.20978 216.0
[M+Na]+ 513.19172 224.1
[M+NH4]+ 508.23632 218.7
[M+K]+ 529.16566 217.8
[M-H]- 489.19522 215.5
[M+Na-2H]- 511.17717 218.9
[M]+ 490.20195 217.1
[M]- 490.20305 217.1
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