CID 118753528

Chembl3544509

Structural Information

Molecular Formula
C10H14N2O7
SMILES
C1=C(C=NN1C2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CO
InChI
InChI=1S/C10H14N2O7/c13-3-4-1-11-12(2-4)9-7(16)5(14)6(15)8(19-9)10(17)18/h1-2,5-9,13-16H,3H2,(H,17,18)/t5-,6-,7+,8-,9?/m0/s1
InChIKey
NGIVPFRCXXOWHN-FHDFAIOZSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)pyrazol-1-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0801 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08738 159.6
[M+Na]+ 297.06932 166.7
[M+NH4]+ 292.11392 162.3
[M+K]+ 313.04326 169.0
[M-H]- 273.07282 157.6
[M+Na-2H]- 295.05477 158.4
[M]+ 274.07955 159.3
[M]- 274.08065 159.3
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.