CID 115067

Gastrodin

Structural Information

Molecular Formula
C13H18O7
SMILES
C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey
PUQSUZTXKPLAPR-UJPOAAIJSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

401
References

2009
Patents

286.10526 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11254 162.3
[M+Na]+ 309.09448 167.9
[M-H]- 285.09798 163.2
[M+NH4]+ 304.13908 173.4
[M+K]+ 325.06842 166.0
[M+H-H2O]+ 269.10252 155.7
[M+HCOO]- 331.10346 175.4
[M+CH3COO]- 345.11911 190.0
[M+Na-2H]- 307.07993 163.4
[M]+ 286.10471 160.5
[M]- 286.10581 160.5
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