CID 135447743

9-(3'-c-cyano-2',3'-didehydro-3'-deoxy-l-furanosyl)guanine

Structural Information

Molecular Formula
C11H12N6O4
SMILES
C1=NC2=C(N1[C@@H]3[C@H]([C@H]([C@@H](O3)CO)C#N)O)N=C(NC2=O)N
InChI
InChI=1S/C11H12N6O4/c12-1-4-5(2-18)21-10(7(4)19)17-3-14-6-8(17)15-11(13)16-9(6)20/h3-5,7,10,18-19H,2H2,(H3,13,15,16,20)/t4-,5-,7-,10-/m0/s1
InChIKey
ZOQVOWSMGAUYCU-CIXYTLPCSA-N
Compound name
(2R,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.092 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09928 161.6
[M+Na]+ 315.08122 172.9
[M-H]- 291.08472 160.2
[M+NH4]+ 310.12582 170.9
[M+K]+ 331.05516 168.4
[M+H-H2O]+ 275.08926 146.4
[M+HCOO]- 337.09020 173.6
[M+CH3COO]- 351.10585 170.0
[M+Na-2H]- 313.06667 161.7
[M]+ 292.09145 155.7
[M]- 292.09255 155.7
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.