CID 21845372

68849-44-5

Structural Information

Molecular Formula
C30H58O5
SMILES
CCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C30H58O5/c1-4-7-9-11-13-15-17-19-21-23-28(32)34-26-30(6-3,25-31)27-35-29(33)24-22-20-18-16-14-12-10-8-5-2/h31H,4-27H2,1-3H3
InChIKey
CJONEYCGBCRINF-UHFFFAOYSA-N
Compound name
[2-(dodecanoyloxymethyl)-2-(hydroxymethyl)butyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

498.42844 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.435716 231.3
[M+Na]+ 521.417658 236.1
[M-H]- 497.421164 220.4
[M+NH4]+ 516.462263 233.3
[M+K]+ 537.391598 236.1
[M+H-H2O]+ 481.425700 229.8
[M+HCOO]- 543.426641 238.8
[M+CH3COO]- 557.442291 244.1
[M+Na-2H]- 519.403106 217.4
[M]+ 498.42789142 232.6
[M]- 498.42898858 232.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe