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 158.5
[M+Na]+ 311.04858 164.7
[M-H]- 287.05208 157.4
[M+NH4]+ 306.09318 168.1
[M+K]+ 327.02252 163.9
[M+H-H2O]+ 271.05662 152.1
[M+HCOO]- 333.05756 169.3
[M+CH3COO]- 347.07321 189.8
[M+Na-2H]- 309.03403 156.6
[M]+ 288.05881 156.1
[M]- 288.05991 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.