CID 4369553

[4,6-o-(1-carboxyethylidene)-beta-d-mannose]

Structural Information

Molecular Formula
C9H14O8
SMILES
C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)C(=O)O
InChI
InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1
InChIKey
QVVFNJUJKXWFAU-BDIBXJNUSA-N
Compound name
(2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

250.06886 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.07614 150.2
[M+Na]+ 273.05808 156.4
[M-H]- 249.06158 151.3
[M+NH4]+ 268.10268 163.7
[M+K]+ 289.03202 158.8
[M+H-H2O]+ 233.06612 146.0
[M+HCOO]- 295.06706 159.0
[M+CH3COO]- 309.08271 184.9
[M+Na-2H]- 271.04353 155.7
[M]+ 250.06831 149.2
[M]- 250.06941 149.2
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

No patent data available for this compound.