CID 77959

Octadecanoic acid, thiodi-2,1-ethanediyl ester

Structural Information

Molecular Formula
C40H78O4S
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCSCCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)43-35-37-45-38-36-44-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChIKey
TVMWUKISXDJCQQ-UHFFFAOYSA-N
Compound name
2-(2-octadecanoyloxyethylsulfanyl)ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

654.5621 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.56938 283.9
[M+Na]+ 677.55132 286.5
[M-H]- 653.55482 262.7
[M+NH4]+ 672.59592 284.4
[M+K]+ 693.52526 290.3
[M+H-H2O]+ 637.55936 283.2
[M+HCOO]- 699.56030 286.4
[M+CH3COO]- 713.57595 275.0
[M+Na-2H]- 675.53677 263.8
[M]+ 654.56155 285.2
[M]- 654.56265 285.2
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