CID 12315190

Sakakin

Structural Information

Molecular Formula
C13H18O7
SMILES
CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
InChI
InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3
InChIKey
YTXIGTCAQNODGD-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

45
Patents

286.10526 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11254 162.5
[M+Na]+ 309.09448 169.1
[M-H]- 285.09798 163.8
[M+NH4]+ 304.13908 174.0
[M+K]+ 325.06842 167.3
[M+H-H2O]+ 269.10252 156.3
[M+HCOO]- 331.10346 175.6
[M+CH3COO]- 345.11911 191.5
[M+Na-2H]- 307.07993 162.9
[M]+ 286.10471 161.2
[M]- 286.10581 161.2
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