CID 159738

1-deaza-adenosine

Structural Information

Molecular Formula
C11H14N4O4
SMILES
C1=CN=C2C(=C1N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChIKey
NVUDDRWKCUAERS-PNHWDRBUSA-N
Compound name
(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

676
Patents

266.1015 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10878 156.6
[M+Na]+ 289.09072 166.5
[M-H]- 265.09422 158.5
[M+NH4]+ 284.13532 170.4
[M+K]+ 305.06466 163.3
[M+H-H2O]+ 249.09876 149.7
[M+HCOO]- 311.09970 173.7
[M+CH3COO]- 325.11535 167.9
[M+Na-2H]- 287.07617 158.3
[M]+ 266.10095 156.6
[M]- 266.10205 156.6
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

patents stripe