CID 13845930

3,4-dihydroxyphenethyl glucoside

Structural Information

Molecular Formula
C14H20O8
SMILES
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)O)O)O)O
InChI
InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2
InChIKey
PQQITYGQJLPDFC-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

316.1158 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.123076 169.6
[M+Na]+ 339.105018 174.9
[M-H]- 315.108524 169.3
[M+NH4]+ 334.149623 178.9
[M+K]+ 355.078958 173.0
[M+H-H2O]+ 299.113060 162.9
[M+HCOO]- 361.114001 180.9
[M+CH3COO]- 375.129651 195.1
[M+Na-2H]- 337.090466 169.2
[M]+ 316.11525142 168.3
[M]- 316.11634858 168.3
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