CID 88447

20274-94-6

Structural Information

Molecular Formula
C13H18O6
SMILES
CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H18O6/c1-7-2-4-8(5-3-7)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
MVLBSNPILSLTFZ-UJPOAAIJSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

270.11035 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11763 159.5
[M+Na]+ 293.09957 170.0
[M+NH4]+ 288.14417 165.1
[M+K]+ 309.07351 166.9
[M-H]- 269.10307 161.6
[M+Na-2H]- 291.08502 162.1
[M]+ 270.10980 161.3
[M]- 270.11090 161.3
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