CID 131802110

Tetradecanoic acid, 1-(hydroxymethyl)-2-[(1-oxodecyl)oxy]ethyl ester

Structural Information

Molecular Formula
C25H48O5
SMILES
CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC
InChI
InChI=1S/C25H48O5/c1-3-5-7-9-11-12-14-16-18-20-25(28)30-23(21-26)22-29-24(27)19-17-15-13-10-8-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m0/s1
InChIKey
LWKIJYVYUAMHKX-QHCPKHFHSA-N
Compound name
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

428.3502 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.357476 218.2
[M+Na]+ 451.339418 224.0
[M-H]- 427.342924 207.6
[M+NH4]+ 446.384023 219.8
[M+K]+ 467.313358 213.7
[M+H-H2O]+ 411.347460 210.1
[M+HCOO]- 473.348401 223.7
[M+CH3COO]- 487.364051 230.1
[M+Na-2H]- 449.324866 211.3
[M]+ 428.34965142 217.8
[M]- 428.35074858 217.8
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

patents stripe