CID 490392

1,4,6,7-tetrahydro1-(.beta.-d-ribofuranosyl)imidazo[4,5-e][1,2,4]triazepine-5,8-dione

Structural Information

Molecular Formula
C10H13N5O6
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)NNC(=O)N2
InChI
InChI=1S/C10H13N5O6/c16-1-3-5(17)6(18)9(21-3)15-2-11-7-4(15)8(19)13-14-10(20)12-7/h2-3,5-6,9,16-18H,1H2,(H,13,19)(H2,12,14,20)/t3-,5-,6-,9-/m1/s1
InChIKey
CJGNGNXAVSJZKU-UUOKFMHZSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dihydro-4H-imidazo[4,5-e][1,2,4]triazepine-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.08658 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09386 170.2
[M+Na]+ 322.07580 176.6
[M-H]- 298.07930 167.4
[M+NH4]+ 317.12040 177.2
[M+K]+ 338.04974 176.4
[M+H-H2O]+ 282.08384 160.0
[M+HCOO]- 344.08478 176.2
[M+CH3COO]- 358.10043 176.8
[M+Na-2H]- 320.06125 166.7
[M]+ 299.08603 161.8
[M]- 299.08713 161.8
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.