CID 14694051

Schembl10338272

Structural Information

Molecular Formula
C12H24O8
SMILES
CC(=O)OCC(CO)(CO)COCC(CO)(CO)CO
InChI
InChI=1S/C12H24O8/c1-10(18)20-9-12(5-16,6-17)8-19-7-11(2-13,3-14)4-15/h13-17H,2-9H2,1H3
InChIKey
POEQOUHHEZELIV-UHFFFAOYSA-N
Compound name
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

296.14713 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.154406 167.4
[M+Na]+ 319.136348 170.0
[M-H]- 295.139854 159.8
[M+NH4]+ 314.180953 178.9
[M+K]+ 335.110288 169.1
[M+H-H2O]+ 279.144390 162.6
[M+HCOO]- 341.145331 179.5
[M+CH3COO]- 355.160981 189.7
[M+Na-2H]- 317.121796 170.3
[M]+ 296.14658142 170.6
[M]- 296.14767858 170.6
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