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
2
Annotation Hits

0
References

3
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 218.4
[M+Na]+ 513.19172 220.0
[M-H]- 489.19522 221.8
[M+NH4]+ 508.23632 224.4
[M+K]+ 529.16566 216.2
[M+H-H2O]+ 473.19976 209.0
[M+HCOO]- 535.20070 229.5
[M+CH3COO]- 549.21635 234.5
[M+Na-2H]- 511.17717 214.8
[M]+ 490.20195 227.3
[M]- 490.20305 227.3
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