CID 82547

10332-31-7

Structural Information

Molecular Formula
C17H34O5
SMILES
CCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C17H34O5/c1-2-3-4-5-6-7-8-9-10-11-16(21)22-15-17(12-18,13-19)14-20/h18-20H,2-15H2,1H3
InChIKey
ZJLATTXAOOPYRU-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1182
Patents

318.24063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.24791 181.1
[M+Na]+ 341.22985 185.7
[M+NH4]+ 336.27445 184.0
[M+K]+ 357.20379 181.8
[M-H]- 317.23335 175.9
[M+Na-2H]- 339.21530 178.7
[M]+ 318.24008 179.7
[M]- 318.24118 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe