CID 10945668

Ethenodeoxyadenosine

Structural Information

Molecular Formula
C12H13N5O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN4C3=NC=C4)CO)O
InChI
InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1
InChIKey
XQQIMTUYVDUWKJ-DJLDLDEBSA-N
Compound name
(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

66
References

99
Patents

275.10184 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10912 157.7
[M+Na]+ 298.09106 169.8
[M-H]- 274.09456 160.5
[M+NH4]+ 293.13566 172.3
[M+K]+ 314.06500 166.7
[M+H-H2O]+ 258.09910 150.2
[M+HCOO]- 320.10004 174.8
[M+CH3COO]- 334.11569 169.7
[M+Na-2H]- 296.07651 159.6
[M]+ 275.10129 161.8
[M]- 275.10239 161.8
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