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

literature stripe

Patent stripe

patents stripe