CID 213192

25678-11-9

Structural Information

Molecular Formula
C13H18O6
SMILES
CC1=CC(=CC=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H18O6/c1-7-3-2-4-8(5-7)18-13-12(17)11(16)10(15)9(6-14)19-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKey
QCLIKCCGRQFFHT-LBELIVKGSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylphenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.11035 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11763 159.4
[M+Na]+ 293.09957 165.8
[M-H]- 269.10307 161.8
[M+NH4]+ 288.14417 172.1
[M+K]+ 309.07351 164.0
[M+H-H2O]+ 253.10761 153.1
[M+HCOO]- 315.10855 173.9
[M+CH3COO]- 329.12420 189.7
[M+Na-2H]- 291.08502 160.9
[M]+ 270.10980 158.0
[M]- 270.11090 158.0
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.