CID 440004

N6,n6-dimethyladenosine

Structural Information

Molecular Formula
C12H17N5O4
SMILES
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1
InChIKey
WVGPGNPCZPYCLK-WOUKDFQISA-N
Compound name
(2R,3R,4S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

6234
Patents

295.12805 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13533 165.6
[M+Na]+ 318.11727 175.1
[M-H]- 294.12077 168.0
[M+NH4]+ 313.16187 177.7
[M+K]+ 334.09121 173.2
[M+H-H2O]+ 278.12531 157.7
[M+HCOO]- 340.12625 182.1
[M+CH3COO]- 354.14190 201.2
[M+Na-2H]- 316.10272 166.7
[M]+ 295.12750 168.5
[M]- 295.12860 168.5
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