CID 3035514

Skf s106203

Structural Information

Molecular Formula
C26H34O4S
SMILES
C1=CC=C(C=C1)CCCCCCCCC2=CC(=CC=C2)[C@H](CC(=O)O)SCCC(=O)O
InChI
InChI=1S/C26H34O4S/c27-25(28)17-18-31-24(20-26(29)30)23-16-10-15-22(19-23)14-7-4-2-1-3-6-11-21-12-8-5-9-13-21/h5,8-10,12-13,15-16,19,24H,1-4,6-7,11,14,17-18,20H2,(H,27,28)(H,29,30)/t24-/m0/s1
InChIKey
IEOUXQMKLRALNJ-DEOSSOPVSA-N
Compound name
(3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

20
Patents

442.21777 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.22505 210.9
[M+Na]+ 465.20699 211.3
[M-H]- 441.21049 212.4
[M+NH4]+ 460.25159 218.3
[M+K]+ 481.18093 204.8
[M+H-H2O]+ 425.21503 201.7
[M+HCOO]- 487.21597 221.1
[M+CH3COO]- 501.23162 226.2
[M+Na-2H]- 463.19244 205.5
[M]+ 442.21722 215.3
[M]- 442.21832 215.3
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

patents stripe