CID 5273484

2-(6-ethoxyamino-purin-9-yl)-5-hydroxymethyl-3-methyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C13H19N5O5
SMILES
CCONC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O
InChI
InChI=1S/C13H19N5O5/c1-3-22-17-10-8-11(15-5-14-10)18(6-16-8)12-13(2,21)9(20)7(4-19)23-12/h5-7,9,12,19-21H,3-4H2,1-2H3,(H,14,15,17)/t7-,9-,12-,13-/m1/s1
InChIKey
SHIKJQVQAOVMNJ-NHULRPGXSA-N
Compound name
(2R,3R,4R,5R)-2-[6-(ethoxyamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.1386 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14588 169.9
[M+Na]+ 348.12782 179.5
[M-H]- 324.13132 171.0
[M+NH4]+ 343.17242 182.1
[M+K]+ 364.10176 177.1
[M+H-H2O]+ 308.13586 162.4
[M+HCOO]- 370.13680 185.8
[M+CH3COO]- 384.15245 202.9
[M+Na-2H]- 346.11327 173.0
[M]+ 325.13805 173.8
[M]- 325.13915 173.8
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.