CID 3063020

Mg 6887

Structural Information

Molecular Formula
C23H28O6S2
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)SC(C)(C)SC2=CC=C(C=C2)OC(C)(C)C(=O)O
InChI
InChI=1S/C23H28O6S2/c1-21(2,19(24)25)28-15-7-11-17(12-8-15)30-23(5,6)31-18-13-9-16(10-14-18)29-22(3,4)20(26)27/h7-14H,1-6H3,(H,24,25)(H,26,27)
InChIKey
DVHZVQFRSIFTPD-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.13272 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.14000 207.3
[M+Na]+ 487.12194 209.6
[M-H]- 463.12544 209.4
[M+NH4]+ 482.16654 214.1
[M+K]+ 503.09588 205.4
[M+H-H2O]+ 447.12998 199.8
[M+HCOO]- 509.13092 210.2
[M+CH3COO]- 523.14657 227.4
[M+Na-2H]- 485.10739 208.0
[M]+ 464.13217 213.6
[M]- 464.13327 213.6
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.