CID 119331

Unii-ex427f39xc

Structural Information

Molecular Formula
C25H32O6S
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCSC2=CC=C(C=C2)[C@@H]([C@@H](C)CC(=O)O)O
InChI
InChI=1S/C25H32O6S/c1-4-6-21-22(12-11-20(17(3)26)25(21)30)31-13-5-14-32-19-9-7-18(8-10-19)24(29)16(2)15-23(27)28/h7-12,16,24,29-30H,4-6,13-15H2,1-3H3,(H,27,28)/t16-,24+/m0/s1
InChIKey
YNHQJUJPBNEXHQ-UPCLLVRISA-N
Compound name
(3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

0
Patents

460.19196 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.19924 210.8
[M+Na]+ 483.18118 219.2
[M+NH4]+ 478.22578 214.2
[M+K]+ 499.15512 213.2
[M-H]- 459.18468 210.8
[M+Na-2H]- 481.16663 212.5
[M]+ 460.19141 212.1
[M]- 460.19251 212.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.