CID 83140

Octadecyl 3-[[3-(dodecyloxy)-3-oxopropyl]thio]propionate

Structural Information

Molecular Formula
C36H70O4S
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C36H70O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-40-36(38)30-34-41-33-29-35(37)39-31-27-25-23-21-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKey
RRZCFXQTVDJDGF-UHFFFAOYSA-N
Compound name
dodecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3938
Patents

598.4995 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.50678 270.0
[M+Na]+ 621.48872 273.2
[M-H]- 597.49222 250.3
[M+NH4]+ 616.53332 270.6
[M+K]+ 637.46266 275.5
[M+H-H2O]+ 581.49676 269.8
[M+HCOO]- 643.49770 274.0
[M+CH3COO]- 657.51335 264.1
[M+Na-2H]- 619.47417 251.6
[M]+ 598.49895 271.5
[M]- 598.50005 271.5
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