CID 511901

Schembl5032151

Structural Information

Molecular Formula
C14H20O6
SMILES
CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H20O6/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h3-6,10-18H,2,7H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKey
REHUTJRCODXBBU-RKQHYHRCSA-N
Compound name
(2S,3R,4S,5S,6R)-2-(4-ethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

284.12598 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.13326 163.9
[M+Na]+ 307.11520 169.8
[M-H]- 283.11870 166.1
[M+NH4]+ 302.15980 176.0
[M+K]+ 323.08914 167.9
[M+H-H2O]+ 267.12324 157.4
[M+HCOO]- 329.12418 178.1
[M+CH3COO]- 343.13983 192.6
[M+Na-2H]- 305.10065 164.9
[M]+ 284.12543 162.8
[M]- 284.12653 162.8
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