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 158.0
[M+Na]+ 297.06932 164.5
[M-H]- 273.07282 156.7
[M+NH4]+ 292.11392 168.5
[M+K]+ 313.04326 162.9
[M+H-H2O]+ 257.07736 151.4
[M+HCOO]- 319.07830 169.4
[M+CH3COO]- 333.09395 186.9
[M+Na-2H]- 295.05477 156.9
[M]+ 274.07955 155.4
[M]- 274.08065 155.4
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.