CID 171806

Einecs 266-471-1

Structural Information

Molecular Formula
C42H82O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H82O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h43H,4-39H2,1-3H3
InChIKey
CQDMCVJMVGGZHQ-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-2-(octadecanoyloxymethyl)butyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1004
Patents

666.6162 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.62348 272.4
[M+Na]+ 689.60542 275.1
[M-H]- 665.60892 256.9
[M+NH4]+ 684.65002 274.1
[M+K]+ 705.57936 280.1
[M+H-H2O]+ 649.61346 269.6
[M+HCOO]- 711.61440 275.2
[M+CH3COO]- 725.63005 277.3
[M+Na-2H]- 687.59087 253.4
[M]+ 666.61565 273.3
[M]- 666.61675 273.3
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