CID 23724732

7-methylxanthosine

Structural Information

Molecular Formula
C11H15N4O6
SMILES
CN1C=[N+](C2=C1C(=O)NC(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1
InChIKey
SYPRQIWERSQQNL-KQYNXXCUSA-O
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-2,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

411
Patents

299.09915 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10643 165.3
[M+Na]+ 322.08837 176.3
[M-H]- 298.09187 164.8
[M+NH4]+ 317.13297 175.4
[M+K]+ 338.06231 166.4
[M+H-H2O]+ 282.09641 161.4
[M+HCOO]- 344.09735 177.7
[M+CH3COO]- 358.11300 184.5
[M+Na-2H]- 320.07382 168.0
[M]+ 299.09860 164.5
[M]- 299.09970 164.5
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