CID 14212403

[(2s,3r,4s,5r,6r)-3-hexanoyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate

Structural Information

Molecular Formula
C18H32O8
SMILES
CCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCC)O)CO)O
InChI
InChI=1S/C18H32O8/c1-3-5-7-9-13(20)25-16-15(22)12(11-19)24-18(23)17(16)26-14(21)10-8-6-4-2/h12,15-19,22-23H,3-11H2,1-2H3/t12-,15-,16+,17-,18+/m1/s1
InChIKey
SLOAWEZLWSROFF-CUWKQTPXSA-N
Compound name
[(2S,3R,4S,5R,6R)-3-hexanoyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.20972 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.21700 189.5
[M+Na]+ 399.19894 191.8
[M-H]- 375.20244 188.1
[M+NH4]+ 394.24354 198.3
[M+K]+ 415.17288 191.4
[M+H-H2O]+ 359.20698 182.7
[M+HCOO]- 421.20792 201.2
[M+CH3COO]- 435.22357 213.2
[M+Na-2H]- 397.18439 185.3
[M]+ 376.20917 193.9
[M]- 376.21027 193.9
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.