CID 131802114

Hexadecanoic acid, 1-(hydroxymethyl)-2-[(1-oxodecyl)oxy]ethyl ester

Structural Information

Molecular Formula
C27H52O5
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC
InChI
InChI=1S/C27H52O5/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(30)32-25(23-28)24-31-26(29)21-19-17-15-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m0/s1
InChIKey
SYUJSUCNISAGRE-VWLOTQADSA-N
Compound name
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

456.38147 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.388746 224.9
[M+Na]+ 479.370688 230.9
[M-H]- 455.374194 214.1
[M+NH4]+ 474.415293 227.0
[M+K]+ 495.344628 228.8
[M+H-H2O]+ 439.378730 218.4
[M+HCOO]- 501.379671 230.2
[M+CH3COO]- 515.395321 235.8
[M+Na-2H]- 477.356136 212.4
[M]+ 456.38092142 224.9
[M]- 456.38201858 224.9
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.