CID 44577222

Vanilloloside

Structural Information

Molecular Formula
C14H20O8
SMILES
COC1=C(C=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKey
SIMPNXWTAVEOTO-RKQHYHRCSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

26
Patents

316.1158 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12308 170.0
[M+Na]+ 339.10502 179.0
[M+NH4]+ 334.14962 173.8
[M+K]+ 355.07896 177.4
[M-H]- 315.10852 170.5
[M+Na-2H]- 337.09047 170.5
[M]+ 316.11525 170.9
[M]- 316.11635 170.9
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

patents stripe