CID 31250

Dilauryl thiodipropionate

Structural Information

Molecular Formula
C30H58O4S
SMILES
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKey
GHKOFFNLGXMVNJ-UHFFFAOYSA-N
Compound name
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

55159
Patents

514.4056 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.41288 249.9
[M+Na]+ 537.39482 253.4
[M+NH4]+ 532.43942 250.6
[M+K]+ 553.36876 249.5
[M-H]- 513.39832 234.7
[M+Na-2H]- 535.38027 233.5
[M]+ 514.40505 246.4
[M]- 514.40615 246.4
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