CID 490682

5-(4-aminopyrrolo[3,2-d]pyridazinyl)-2-(hydroxymethyl)oxolane-3,4-diol

Structural Information

Molecular Formula
C11H14N4O4
SMILES
C1=CN(C2=CN=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O4/c12-10-5-1-2-15(6(5)3-13-14-10)11-9(18)8(17)7(4-16)19-11/h1-3,7-9,11,16-18H,4H2,(H2,12,14)/t7-,8-,9-,11-/m1/s1
InChIKey
XSOKEAGOQSCHOO-TURQNECASA-N
Compound name
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyridazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.1015 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.108776 156.6
[M+Na]+ 289.090718 166.5
[M-H]- 265.094224 158.5
[M+NH4]+ 284.135323 170.4
[M+K]+ 305.064658 163.3
[M+H-H2O]+ 249.098760 149.7
[M+HCOO]- 311.099701 173.7
[M+CH3COO]- 325.115351 167.9
[M+Na-2H]- 287.076166 158.3
[M]+ 266.10095142 156.6
[M]- 266.10204858 156.6
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.