CID 118753529

Chembl3544510

Structural Information

Molecular Formula
C10H12N2O8
SMILES
C1=C(C=NN1C2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)O
InChI
InChI=1S/C10H12N2O8/c13-4-5(14)7(10(18)19)20-8(6(4)15)12-2-3(1-11-12)9(16)17/h1-2,4-8,13-15H,(H,16,17)(H,18,19)/t4-,5-,6+,7-,8?/m0/s1
InChIKey
JQDJZWWMQCIYMQ-YTWDBIDXSA-N
Compound name
1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05936 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06664 161.0
[M+Na]+ 311.04858 167.3
[M+NH4]+ 306.09318 162.7
[M+K]+ 327.02252 170.9
[M-H]- 287.05208 158.1
[M+Na-2H]- 309.03403 159.0
[M]+ 288.05881 160.1
[M]- 288.05991 160.1
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.