CID 46926211

D-glucaro-1,5-lactone(1-)

Structural Information

Molecular Formula
C6H8O7
SMILES
[C@@H]1([C@@H]([C@H](OC(=O)[C@@H]1O)C(=O)O)O)O
InChI
InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4-/m0/s1
InChIKey
YLKFQNUGXOLRNI-QDQPNEQZSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

263
Patents

192.02701 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03429 133.7
[M+Na]+ 215.01623 141.0
[M-H]- 191.01973 133.1
[M+NH4]+ 210.06083 149.3
[M+K]+ 230.99017 141.0
[M+H-H2O]+ 175.02427 129.2
[M+HCOO]- 237.02521 148.6
[M+CH3COO]- 251.04086 173.2
[M+Na-2H]- 213.00168 136.0
[M]+ 192.02646 131.2
[M]- 192.02756 131.2
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