CID 9863587

Schembl6762365

Structural Information

Molecular Formula
C17H18N4O5
SMILES
COC1=CC=C(C=C1)C2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H18N4O5/c1-25-10-4-2-9(3-5-10)12-13-16(19-7-18-12)21(8-20-13)17-15(24)14(23)11(6-22)26-17/h2-5,7-8,11,14-15,17,22-24H,6H2,1H3/t11-,14-,15-,17-/m1/s1
InChIKey
PTSWVMQWKMAAKK-BNGXUDDSSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

358.12772 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13500 180.7
[M+Na]+ 381.11694 190.5
[M-H]- 357.12044 185.1
[M+NH4]+ 376.16154 189.4
[M+K]+ 397.09088 186.5
[M+H-H2O]+ 341.12498 171.8
[M+HCOO]- 403.12592 195.3
[M+CH3COO]- 417.14157 190.4
[M+Na-2H]- 379.10239 180.5
[M]+ 358.12717 184.0
[M]- 358.12827 184.0
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.