CID 85808201

[2-hydroxy-3-(3-methylbutoxy)propyl] octadec-2-enoate

Structural Information

Molecular Formula
C26H50O4
SMILES
CCCCCCCCCCCCCCCC=CC(=O)OCC(COCCC(C)C)O
InChI
InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3
InChIKey
HLPZZZJXJPXFIM-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(3-methylbutoxy)propyl] octadec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.3709 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.37818 220.3
[M+Na]+ 449.36012 218.7
[M-H]- 425.36362 207.6
[M+NH4]+ 444.40472 220.1
[M+K]+ 465.33406 214.7
[M+H-H2O]+ 409.36816 212.2
[M+HCOO]- 471.36910 224.3
[M+CH3COO]- 485.38475 231.1
[M+Na-2H]- 447.34557 212.7
[M]+ 426.37035 218.9
[M]- 426.37145 218.9
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

No patent data available for this compound.