CID 135413551

Pyrazofurin

Structural Information

Molecular Formula
C9H13N3O6
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=NNC(=C2O)C(=O)N)O)O)O
InChI
InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1
InChIKey
XESARGFCSKSFID-FLLFQEBCSA-N
Compound name
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

121
References

15307
Patents

259.08044 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.087716 154.8
[M+Na]+ 282.069658 161.5
[M-H]- 258.073164 153.8
[M+NH4]+ 277.114263 167.2
[M+K]+ 298.043598 159.4
[M+H-H2O]+ 242.077700 148.8
[M+HCOO]- 304.078641 168.9
[M+CH3COO]- 318.094291 186.4
[M+Na-2H]- 280.055106 152.3
[M]+ 259.07989142 150.8
[M]- 259.08098858 150.8
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

patents stripe