CID 175844

Mg 6893

Structural Information

Molecular Formula
C24H28O8S2
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)SC(C)(CC(=O)O)SC2=CC=C(C=C2)OC(C)(C)C(=O)O
InChI
InChI=1S/C24H28O8S2/c1-22(2,20(27)28)31-15-6-10-17(11-7-15)33-24(5,14-19(25)26)34-18-12-8-16(9-13-18)32-23(3,4)21(29)30/h6-13H,14H2,1-5H3,(H,25,26)(H,27,28)(H,29,30)
InChIKey
VSVKHJVFMKWRJV-UHFFFAOYSA-N
Compound name
3,3-bis[[4-(2-carboxypropan-2-yloxy)phenyl]sulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.12256 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.12984 214.4
[M+Na]+ 531.11178 214.6
[M-H]- 507.11528 214.6
[M+NH4]+ 526.15638 218.0
[M+K]+ 547.08572 211.3
[M+H-H2O]+ 491.11982 206.9
[M+HCOO]- 553.12076 215.0
[M+CH3COO]- 567.13641 232.5
[M+Na-2H]- 529.09723 214.9
[M]+ 508.12201 220.7
[M]- 508.12311 220.7
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

No patent data available for this compound.