CID 5273487

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2'-c-methyl-adenosine

Structural Information

Molecular Formula
C17H25N5O6
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCC4COC(O4)(C)C)CO)O)O
InChI
InChI=1S/C17H25N5O6/c1-16(2)26-6-9(28-16)4-18-13-11-14(20-7-19-13)22(8-21-11)15-17(3,25)12(24)10(5-23)27-15/h7-10,12,15,23-25H,4-6H2,1-3H3,(H,18,19,20)/t9?,10-,12-,15-,17-/m1/s1
InChIKey
HFVXXEOTQJBJGS-UWXSQHSLSA-N
Compound name
(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)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

395.18048 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18776 185.1
[M+Na]+ 418.16970 193.8
[M-H]- 394.17320 190.8
[M+NH4]+ 413.21430 195.2
[M+K]+ 434.14364 193.5
[M+H-H2O]+ 378.17774 179.4
[M+HCOO]- 440.17868 197.1
[M+CH3COO]- 454.19433 194.6
[M+Na-2H]- 416.15515 185.1
[M]+ 395.17993 189.7
[M]- 395.18103 189.7
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.