CID 12738

Distearyl thiodipropionate

Structural Information

Molecular Formula
C42H82O4S
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKey
PWWSSIYVTQUJQQ-UHFFFAOYSA-N
Compound name
octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

51033
Patents

682.5934 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.60068 290.7
[M+Na]+ 705.58262 292.9
[M-H]- 681.58612 268.7
[M+NH4]+ 700.62722 291.2
[M+K]+ 721.55656 297.6
[M+H-H2O]+ 665.59066 289.8
[M+HCOO]- 727.59160 292.4
[M+CH3COO]- 741.60725 280.4
[M+Na-2H]- 703.56807 269.7
[M]+ 682.59285 292.0
[M]- 682.59395 292.0
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