CID 70700401

21082-33-7

Structural Information

Molecular Formula
C13H18O7
SMILES
CC1=CC(=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](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/t9-,10-,11+,12-,13?/m1/s1
InChIKey
YTXIGTCAQNODGD-HENWMNBSSA-N
Compound name
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

41
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.