CID 131802092

Dg(8:0/a-15:0/0:0)

Structural Information

Molecular Formula
C26H50O5
SMILES
CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)CC
InChI
InChI=1S/C26H50O5/c1-4-6-7-12-16-19-25(28)30-22-24(21-27)31-26(29)20-17-14-11-9-8-10-13-15-18-23(3)5-2/h23-24,27H,4-22H2,1-3H3/t23?,24-/m0/s1
InChIKey
SUFHSDJUHDNGCN-CGAIIQECSA-N
Compound name
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

442.3658 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.37308 220.7
[M+Na]+ 465.35502 227.4
[M-H]- 441.35852 211.8
[M+NH4]+ 460.39962 224.5
[M+K]+ 481.32896 225.5
[M+H-H2O]+ 425.36306 215.0
[M+HCOO]- 487.36400 224.1
[M+CH3COO]- 501.37965 233.7
[M+Na-2H]- 463.34047 209.3
[M]+ 442.36525 220.9
[M]- 442.36635 220.9
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.