CID 151010

4-o-methylglucuronic acid

Structural Information

Molecular Formula
C7H12O7
SMILES
CO[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](C(=O)O)O
InChI
InChI=1S/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1
InChIKey
QGGOCWIJGWDKHC-FSIIMWSLSA-N
Compound name
(2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

2614
Patents

208.0583 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06558 143.1
[M+Na]+ 231.04752 147.3
[M+NH4]+ 226.09212 145.6
[M+K]+ 247.02146 149.1
[M-H]- 207.05102 136.2
[M+Na-2H]- 229.03297 140.2
[M]+ 208.05775 140.8
[M]- 208.05885 140.8
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