CID 92136206

Chebi:90481

Structural Information

Molecular Formula
C17H32O9
SMILES
CCCCCCCC(=O)O[C@H](CO)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C17H32O9/c1-2-3-4-5-6-7-13(20)25-11(8-18)10-24-17-16(23)15(22)14(21)12(9-19)26-17/h11-12,14-19,21-23H,2-10H2,1H3/t11-,12-,14+,15+,16-,17-/m1/s1
InChIKey
NNHSWMTXJFHTRP-XUGNVDHISA-N
Compound name
[(2R)-1-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.20462 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.211896 188.9
[M+Na]+ 403.193838 190.0
[M-H]- 379.197344 184.7
[M+NH4]+ 398.238443 195.9
[M+K]+ 419.167778 189.6
[M+H-H2O]+ 363.201880 182.1
[M+HCOO]- 425.202821 197.8
[M+CH3COO]- 439.218471 209.8
[M+Na-2H]- 401.179286 184.4
[M]+ 380.20407142 191.4
[M]- 380.20516858 191.4
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

No patent data available for this compound.