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]+ 275.087376 158.0
[M+Na]+ 297.069318 164.5
[M-H]- 273.072824 156.7
[M+NH4]+ 292.113923 168.5
[M+K]+ 313.043258 162.9
[M+H-H2O]+ 257.077360 151.4
[M+HCOO]- 319.078301 169.4
[M+CH3COO]- 333.093951 186.9
[M+Na-2H]- 295.054766 156.9
[M]+ 274.07955142 155.4
[M]- 274.08064858 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.