CID 57375926

Octadecanoic acid, 1,4-dioxaspiro[4.5]dec-2-ylmethyl ester

Structural Information

Molecular Formula
C27H50O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1COC2(O1)CCCCC2
InChI
InChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-26(28)29-23-25-24-30-27(31-25)21-18-16-19-22-27/h25H,2-24H2,1H3
InChIKey
BQYWSIXWGYRUSU-UHFFFAOYSA-N
Compound name
1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

438.3709 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.37818 220.1
[M+Na]+ 461.36012 217.4
[M-H]- 437.36362 222.5
[M+NH4]+ 456.40472 230.2
[M+K]+ 477.33406 215.4
[M+H-H2O]+ 421.36816 212.0
[M+HCOO]- 483.36910 231.4
[M+CH3COO]- 497.38475 229.6
[M+Na-2H]- 459.34557 216.1
[M]+ 438.37035 223.7
[M]- 438.37145 223.7
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

No patent data available for this compound.