CID 5274395

2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-imino-purin-1-yl]oxymethyl]benzonitrile

Structural Information

Molecular Formula
C18H19N6O5
SMILES
C1=CC=C(C(=C1)CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)C#N
InChI
InChI=1S/C18H18N6O5/c19-5-10-3-1-2-4-11(10)7-28-24-9-22-17-13(16(24)20)21-8-23(17)18-15(27)14(26)12(6-25)29-18/h1-4,8-9,12,14-15,18,20,25-27H,6-7H2/p+1/t12-,14-,15-,18-/m1/s1
InChIKey
KFFRAJDQWOYCAJ-SCFUHWHPSA-O
Compound name
2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-1-ium-1-yl]oxymethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.1417 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14898 190.2
[M+Na]+ 422.13092 199.6
[M-H]- 398.13442 191.3
[M+NH4]+ 417.17552 194.7
[M+K]+ 438.10486 188.9
[M+H-H2O]+ 382.13896 175.8
[M+HCOO]- 444.13990 200.6
[M+CH3COO]- 458.15555 219.7
[M+Na-2H]- 420.11637 191.2
[M]+ 399.14115 185.0
[M]- 399.14225 185.0
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.