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
3
Annotation Hits

0
References

1240
Patents

318.24063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.247906 183.5
[M+Na]+ 341.229848 185.1
[M-H]- 317.233354 177.7
[M+NH4]+ 336.274453 195.9
[M+K]+ 357.203788 182.2
[M+H-H2O]+ 301.237890 177.5
[M+HCOO]- 363.238831 198.0
[M+CH3COO]- 377.254481 202.0
[M+Na-2H]- 339.215296 183.0
[M]+ 318.24008142 188.6
[M]- 318.24117858 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