CID 7577574

Alpha-d-glucofuranuronic acid, 1,2-o-(1-methylethylidene)-, gamma-lactone

Structural Information

Molecular Formula
C9H12O6
SMILES
CC1(O[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)O)O[C@@H]2O1)C
InChI
InChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3/t3-,4+,5-,6+,8+/m0/s1
InChIKey
BDBGJSXZKMTMGP-UXTLFEIASA-N
Compound name
(1S,2R,6R,8R,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

216.06339 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.070666 140.3
[M+Na]+ 239.052608 150.2
[M-H]- 215.056114 147.4
[M+NH4]+ 234.097213 162.4
[M+K]+ 255.026548 152.7
[M+H-H2O]+ 199.060650 141.2
[M+HCOO]- 261.061591 156.6
[M+CH3COO]- 275.077241 184.1
[M+Na-2H]- 237.038056 145.5
[M]+ 216.06284142 145.0
[M]- 216.06393858 145.0
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