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
6
Annotation Hits

2
References

58329
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 248.5
[M+Na]+ 537.39482 252.8
[M-H]- 513.39832 231.0
[M+NH4]+ 532.43942 249.3
[M+K]+ 553.36876 252.6
[M+H-H2O]+ 497.40286 230.2
[M+HCOO]- 559.40380 254.8
[M+CH3COO]- 573.41945 247.5
[M+Na-2H]- 535.38027 232.8
[M]+ 514.40505 250.5
[M]- 514.40615 250.5
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