CID 76783

Dicetyl thiodipropionate

Structural Information

Molecular Formula
C38H74O4S
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C38H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37(39)31-35-43-36-32-38(40)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKey
IXDBUVCZCLQKJF-UHFFFAOYSA-N
Compound name
hexadecyl 3-(3-hexadecoxy-3-oxopropyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2342
Patents

626.53076 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.53804 277.0
[M+Na]+ 649.51998 279.9
[M-H]- 625.52348 256.5
[M+NH4]+ 644.56458 277.6
[M+K]+ 665.49392 283.0
[M+H-H2O]+ 609.52802 276.5
[M+HCOO]- 671.52896 280.2
[M+CH3COO]- 685.54461 269.6
[M+Na-2H]- 647.50543 257.7
[M]+ 626.53021 278.4
[M]- 626.53131 278.4
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