CID 118504

Tetramethylene distearate

Structural Information

Molecular Formula
C40H78O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChIKey
SCSIKTWVGSGLCV-UHFFFAOYSA-N
Compound name
4-octadecanoyloxybutyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

137
Patents

622.59 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.59728 269.3
[M+Na]+ 645.57922 274.2
[M-H]- 621.58272 251.8
[M+NH4]+ 640.62382 271.1
[M+K]+ 661.55316 276.9
[M+H-H2O]+ 605.58726 269.4
[M+HCOO]- 667.58820 273.6
[M+CH3COO]- 681.60385 272.2
[M+Na-2H]- 643.56467 251.6
[M]+ 622.58945 269.8
[M]- 622.59055 269.8
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