CID 484807

4'-ethyl-n6-methyladenosine

Structural Information

Molecular Formula
C13H15N5O4
SMILES
CC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H](C(O3)(CO)C#C)O)O)N
InChI
InChI=1S/C13H15N5O4/c1-3-13(4-19)9(21)8(20)12(22-13)18-6(2)17-7-10(14)15-5-16-11(7)18/h1,5,8-9,12,19-21H,4H2,2H3,(H2,14,15,16)/t8-,9+,12-,13?/m1/s1
InChIKey
PBFWLLJSVMOXAM-PBEJQYHQSA-N
Compound name
(3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.1124 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11968 165.2
[M+Na]+ 328.10162 177.4
[M-H]- 304.10512 162.9
[M+NH4]+ 323.14622 175.8
[M+K]+ 344.07556 171.8
[M+H-H2O]+ 288.10966 151.1
[M+HCOO]- 350.11060 174.5
[M+CH3COO]- 364.12625 173.4
[M+Na-2H]- 326.08707 164.9
[M]+ 305.11185 160.2
[M]- 305.11295 160.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.