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

1263
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 183.5
[M+Na]+ 341.22985 185.1
[M-H]- 317.23335 177.7
[M+NH4]+ 336.27445 195.9
[M+K]+ 357.20379 182.2
[M+H-H2O]+ 301.23789 177.5
[M+HCOO]- 363.23883 198.0
[M+CH3COO]- 377.25448 202.0
[M+Na-2H]- 339.21530 183.0
[M]+ 318.24008 188.6
[M]- 318.24118 188.6
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