CID 474307

Schembl27881268

Structural Information

Molecular Formula
C18H21N5O6
SMILES
C1=CC(=C(C=C1CCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C18H21N5O6/c24-6-12-14(27)15(28)18(29-12)23-8-22-13-16(20-7-21-17(13)23)19-4-3-9-1-2-10(25)11(26)5-9/h1-2,5,7-8,12,14-15,18,24-28H,3-4,6H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKey
LJSCNWRFGRIEQT-SCFUHWHPSA-N
Compound name
(2R,3R,4S,5R)-2-[6-[2-(3,4-dihydroxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

403.14917 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15645 190.2
[M+Na]+ 426.13839 198.0
[M-H]- 402.14189 192.4
[M+NH4]+ 421.18299 195.6
[M+K]+ 442.11233 193.5
[M+H-H2O]+ 386.14643 181.6
[M+HCOO]- 448.14737 202.6
[M+CH3COO]- 462.16302 197.8
[M+Na-2H]- 424.12384 189.6
[M]+ 403.14862 191.7
[M]- 403.14972 191.7
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.