CID 66849195

Schembl936194

Structural Information

Molecular Formula
C13H16O7
SMILES
CC1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13?/m0/s1
InChIKey
JPAUCQAJHLSMQW-NJMOVEGISA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

194
Patents

284.0896 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.096876 160.4
[M+Na]+ 307.078818 166.5
[M-H]- 283.082324 162.8
[M+NH4]+ 302.123423 172.2
[M+K]+ 323.052758 165.5
[M+H-H2O]+ 267.086860 154.0
[M+HCOO]- 329.087801 174.3
[M+CH3COO]- 343.103451 192.4
[M+Na-2H]- 305.064266 160.8
[M]+ 284.08905142 159.1
[M]- 284.09014858 159.1
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.