CID 131799257

Dg(i-16:0/0:0/8:0)

Structural Information

Molecular Formula
C27H52O5
SMILES
CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C27H52O5/c1-4-5-6-13-17-20-26(29)31-22-25(28)23-32-27(30)21-18-15-12-10-8-7-9-11-14-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m0/s1
InChIKey
ATKWFJFVMIXAFU-VWLOTQADSA-N
Compound name
[(2S)-2-hydroxy-3-octanoyloxypropyl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.38147 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.38875 229.3
[M+Na]+ 479.37069 230.4
[M+NH4]+ 474.41529 231.1
[M+K]+ 495.34463 228.6
[M-H]- 455.37419 218.6
[M+Na-2H]- 477.35614 231.2
[M]+ 456.38092 226.4
[M]- 456.38202 226.4
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.