CID 131802083

Dg(8:0/12:0/0:0)

Structural Information

Molecular Formula
C23H44O5
SMILES
CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC
InChI
InChI=1S/C23H44O5/c1-3-5-7-9-10-11-12-14-16-18-23(26)28-21(19-24)20-27-22(25)17-15-13-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1
InChIKey
TWGSXYKALSAVMI-NRFANRHFSA-N
Compound name
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

400.31888 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.326156 209.4
[M+Na]+ 423.308098 209.0
[M-H]- 399.311604 201.0
[M+NH4]+ 418.352703 212.5
[M+K]+ 439.282038 206.3
[M+H-H2O]+ 383.316140 201.6
[M+HCOO]- 445.317081 217.1
[M+CH3COO]- 459.332731 224.3
[M+Na-2H]- 421.293546 203.5
[M]+ 400.31833142 219.0
[M]- 400.31942858 219.0
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.