CID 3023233

Einecs 301-310-1

Structural Information

Molecular Formula
C17H36O6
SMILES
CCC(CO)COCC(CC)(CO)COCC(CC)(CO)CO
InChI
InChI=1S/C17H36O6/c1-4-15(7-18)8-22-13-17(6-3,11-21)14-23-12-16(5-2,9-19)10-20/h15,18-21H,4-14H2,1-3H3
InChIKey
PRLKHYMOWYNKPG-UHFFFAOYSA-N
Compound name
2-ethyl-2-[[2-(hydroxymethyl)-2-[2-(hydroxymethyl)butoxymethyl]butoxy]methyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.2512 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.258476 186.7
[M+Na]+ 359.240418 187.6
[M-H]- 335.243924 179.6
[M+NH4]+ 354.285023 179.8
[M+K]+ 375.214358 185.8
[M+H-H2O]+ 319.248460 181.3
[M+HCOO]- 381.249401 193.4
[M+CH3COO]- 395.265051 203.8
[M+Na-2H]- 357.225866 187.1
[M]+ 336.25065142 191.5
[M]- 336.25174858 191.5
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

No patent data available for this compound.