CID 16049853

Chembl219969

Structural Information

Molecular Formula
C17H18N4O4
SMILES
C1=CC=C(C=C1)CC2=C3C(=NC=N2)N(C=N3)[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O
InChI
InChI=1S/C17H18N4O4/c22-7-12-14(23)15(24)17(25-12)21-9-20-13-11(18-8-19-16(13)21)6-10-4-2-1-3-5-10/h1-5,8-9,12,14-15,17,22-24H,6-7H2/t12-,14-,15-,17-/m0/s1
InChIKey
AJPNSYJESXFQSO-QEWYBTABSA-N
Compound name
(2S,3S,4R,5S)-2-(6-benzylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.1328 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14008 177.4
[M+Na]+ 365.12202 186.7
[M-H]- 341.12552 181.3
[M+NH4]+ 360.16662 186.7
[M+K]+ 381.09596 181.9
[M+H-H2O]+ 325.13006 168.3
[M+HCOO]- 387.13100 191.9
[M+CH3COO]- 401.14665 187.0
[M+Na-2H]- 363.10747 177.8
[M]+ 342.13225 178.9
[M]- 342.13335 178.9
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.