CID 6320414

Chembl401257

Structural Information

Molecular Formula
C10H13N5O5
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)NN=C2N
InChI
InChI=1S/C10H13N5O5/c11-8-4-5(9(19)14-13-8)15(2-12-4)10-7(18)6(17)3(1-16)20-10/h2-3,6-7,10,16-18H,1H2,(H2,11,13)(H,14,19)/t3-,6-,7-,10-/m1/s1
InChIKey
GAGANCWLXBDDLP-KAFVXXCXSA-N
Compound name
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.09167 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09895 160.8
[M+Na]+ 306.08089 171.4
[M-H]- 282.08439 160.7
[M+NH4]+ 301.12549 171.9
[M+K]+ 322.05483 167.6
[M+H-H2O]+ 266.08893 153.7
[M+HCOO]- 328.08987 175.5
[M+CH3COO]- 342.10552 171.1
[M+Na-2H]- 304.06634 161.5
[M]+ 283.09112 160.3
[M]- 283.09222 160.3
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.