CID 87090352

108175-15-1

Structural Information

Molecular Formula
C14H28O7
SMILES
CCCCCCCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C14H28O7/c1-2-3-4-5-6-7-12(18)21-9-11(17)14(20)13(19)10(16)8-15/h10-11,13-17,19-20H,2-9H2,1H3/t10-,11+,13-,14-/m1/s1
InChIKey
GWAOKVHLFVUORZ-ZMJPVWNMSA-N
Compound name
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

84
Patents

308.1835 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.19078 176.5
[M+Na]+ 331.17272 176.9
[M-H]- 307.17622 168.2
[M+NH4]+ 326.21732 187.1
[M+K]+ 347.14666 176.1
[M+H-H2O]+ 291.18076 170.5
[M+HCOO]- 353.18170 186.8
[M+CH3COO]- 367.19735 196.3
[M+Na-2H]- 329.15817 170.6
[M]+ 308.18295 177.2
[M]- 308.18405 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe