CID 3046169

Thiodiethylene docosanoate

Structural Information

Molecular Formula
C48H94O4S
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCSCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C48H94O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(49)51-43-45-53-46-44-52-48(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKey
GEJMEOXXJMTKCM-UHFFFAOYSA-N
Compound name
2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

766.68726 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.69454 310.6
[M+Na]+ 789.67648 311.8
[M-H]- 765.67998 286.4
[M+NH4]+ 784.72108 311.0
[M+K]+ 805.65042 318.9
[M+H-H2O]+ 749.68452 309.0
[M+HCOO]- 811.68546 310.1
[M+CH3COO]- 825.70111 296.1
[M+Na-2H]- 787.66193 287.2
[M]+ 766.68671 311.9
[M]- 766.68781 311.9
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