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]+ 289.066636 158.5
[M+Na]+ 311.048578 164.7
[M-H]- 287.052084 157.4
[M+NH4]+ 306.093183 168.1
[M+K]+ 327.022518 163.9
[M+H-H2O]+ 271.056620 152.1
[M+HCOO]- 333.057561 169.3
[M+CH3COO]- 347.073211 189.8
[M+Na-2H]- 309.034026 156.6
[M]+ 288.05881142 156.1
[M]- 288.05990858 156.1
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.