CID 131799303

Dg(i-14:0/0:0/10:0)

Structural Information

Molecular Formula
C27H52O5
SMILES
CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)O
InChI
InChI=1S/C27H52O5/c1-4-5-6-7-10-14-17-20-26(29)31-22-25(28)23-32-27(30)21-18-15-12-9-8-11-13-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m0/s1
InChIKey
MAUGCTUMWMNOLN-VWLOTQADSA-N
Compound name
[(2S)-3-decanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
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 224.3
[M+Na]+ 479.37069 230.9
[M-H]- 455.37419 215.1
[M+NH4]+ 474.41529 228.1
[M+K]+ 495.34463 229.3
[M+H-H2O]+ 439.37873 226.1
[M+HCOO]- 501.37967 227.3
[M+CH3COO]- 515.39532 236.6
[M+Na-2H]- 477.35614 212.5
[M]+ 456.38092 224.5
[M]- 456.38202 224.5
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.