CID 5273491

565435-06-5

Structural Information

Molecular Formula
C20H25N5O5
SMILES
CCOC1=CC=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@]([C@@H]([C@H](O4)CO)O)(C)O
InChI
InChI=1S/C20H25N5O5/c1-3-29-13-7-5-4-6-12(13)8-21-17-15-18(23-10-22-17)25(11-24-15)19-20(2,28)16(27)14(9-26)30-19/h4-7,10-11,14,16,19,26-28H,3,8-9H2,1-2H3,(H,21,22,23)/t14-,16-,19-,20-/m1/s1
InChIKey
YIGUKAARCOYVMO-BGRCLHOASA-N
Compound name
(2R,3R,4R,5R)-2-[6-[(2-ethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.18558 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19286 194.5
[M+Na]+ 438.17480 203.0
[M-H]- 414.17830 198.8
[M+NH4]+ 433.21940 202.7
[M+K]+ 454.14874 198.9
[M+H-H2O]+ 398.18284 185.3
[M+HCOO]- 460.18378 209.2
[M+CH3COO]- 474.19943 203.0
[M+Na-2H]- 436.16025 195.5
[M]+ 415.18503 198.6
[M]- 415.18613 198.6
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.