CID 481075

Schembl22577583

Structural Information

Molecular Formula
C16H25N5O7
SMILES
CCOC(CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)OCC
InChI
InChI=1S/C16H25N5O7/c1-3-26-9(27-4-2)5-20-14(25)10-13(19-16(20)17)21(7-18-10)15-12(24)11(23)8(6-22)28-15/h7-9,11-12,15,22-24H,3-6H2,1-2H3,(H2,17,19)/t8-,11-,12-,15-/m1/s1
InChIKey
XLEZLAALCQQYHC-PMXXHBEXSA-N
Compound name
2-amino-1-(2,2-diethoxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

399.17538 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18266 190.5
[M+Na]+ 422.16460 198.4
[M-H]- 398.16810 191.2
[M+NH4]+ 417.20920 197.4
[M+K]+ 438.13854 196.5
[M+H-H2O]+ 382.17264 182.5
[M+HCOO]- 444.17358 203.9
[M+CH3COO]- 458.18923 219.7
[M+Na-2H]- 420.15005 187.6
[M]+ 399.17483 196.1
[M]- 399.17593 196.1
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.