CID 3006222

7-deaza-2'-deoxyadenosine

Structural Information

Molecular Formula
C11H14N4O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC3=C(N=CN=C32)N)CO)O
InChI
InChI=1S/C11H14N4O3/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(17)8(4-16)18-9/h1-2,5,7-9,16-17H,3-4H2,(H2,12,13,14)/t7-,8+,9+/m0/s1
InChIKey
NIJSNUNKSPLDTO-DJLDLDEBSA-N
Compound name
(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

352
Patents

250.1066 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11388 153.0
[M+Na]+ 273.09582 162.7
[M-H]- 249.09932 155.8
[M+NH4]+ 268.14042 168.0
[M+K]+ 289.06976 159.7
[M+H-H2O]+ 233.10386 145.6
[M+HCOO]- 295.10480 171.5
[M+CH3COO]- 309.12045 164.8
[M+Na-2H]- 271.08127 155.6
[M]+ 250.10605 153.0
[M]- 250.10715 153.0
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