CID 445994

4-o-methyl-alpha-d-glucuronic acid

Structural Information

Molecular Formula
C7H12O7
SMILES
CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O)O)O
InChI
InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7+/m1/s1
InChIKey
WGLLPAPKWFDHHV-NRGGUMNKSA-N
Compound name
(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

134
Patents

208.0583 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06558 139.7
[M+Na]+ 231.04752 146.3
[M-H]- 207.05102 138.9
[M+NH4]+ 226.09212 154.7
[M+K]+ 247.02146 146.7
[M+H-H2O]+ 191.05556 134.9
[M+HCOO]- 253.05650 154.1
[M+CH3COO]- 267.07215 176.9
[M+Na-2H]- 229.03297 141.4
[M]+ 208.05775 138.3
[M]- 208.05885 138.3
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