CID 54688710

4,5-dehydro-l-iduronic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 134.5
[M+Na]+ 215.01623 142.1
[M-H]- 191.01973 132.8
[M+NH4]+ 210.06083 149.5
[M+K]+ 230.99017 141.6
[M+H-H2O]+ 175.02427 129.9
[M+HCOO]- 237.02521 149.1
[M+CH3COO]- 251.04086 171.4
[M+Na-2H]- 213.00168 137.0
[M]+ 192.02646 132.3
[M]- 192.02756 132.3
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

No patent data available for this compound.