CID 131802268

Dg(i-14:0/8:0/0:0)

Structural Information

Molecular Formula
C25H48O5
SMILES
CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C25H48O5/c1-4-5-6-11-16-19-25(28)30-23(20-26)21-29-24(27)18-15-13-10-8-7-9-12-14-17-22(2)3/h22-23,26H,4-21H2,1-3H3/t23-/m0/s1
InChIKey
HFGBRRQDHRYWIB-QHCPKHFHSA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.3502 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.35748 217.0
[M+Na]+ 451.33942 224.0
[M-H]- 427.34292 208.6
[M+NH4]+ 446.38402 220.9
[M+K]+ 467.31336 214.6
[M+H-H2O]+ 411.34746 210.8
[M+HCOO]- 473.34840 220.8
[M+CH3COO]- 487.36405 230.9
[M+Na-2H]- 449.32487 210.5
[M]+ 428.34965 217.4
[M]- 428.35075 217.4
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.