CID 469867

Chembl2093055

Structural Information

Molecular Formula
C11H13BrN4O5
SMILES
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)NN=C2N)Br
InChI
InChI=1S/C11H13BrN4O5/c12-3-1-16(6-5(3)9(13)14-15-10(6)20)11-8(19)7(18)4(2-17)21-11/h1,4,7-8,11,17-19H,2H2,(H2,13,14)(H,15,20)/t4-,7-,8-,11-/m1/s1
InChIKey
ATWFHNRKSLRLLA-TZQXKBMNSA-N
Compound name
4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

360.00693 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.01421 170.4
[M+Na]+ 382.99615 183.3
[M-H]- 358.99965 174.1
[M+NH4]+ 378.04075 183.8
[M+K]+ 398.97009 171.6
[M+H-H2O]+ 343.00419 169.5
[M+HCOO]- 405.00513 184.0
[M+CH3COO]- 419.02078 182.2
[M+Na-2H]- 380.98160 171.3
[M]+ 360.00638 188.2
[M]- 360.00748 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.