CID 65095

1-methylinosine

Structural Information

Molecular Formula
C11H14N4O5
SMILES
CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKey
WJNGQIYEQLPJMN-IOSLPCCCSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

26444
Patents

282.0964 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10368 161.0
[M+Na]+ 305.08562 172.6
[M-H]- 281.08912 162.4
[M+NH4]+ 300.13022 173.4
[M+K]+ 321.05956 169.6
[M+H-H2O]+ 265.09366 153.9
[M+HCOO]- 327.09460 176.5
[M+CH3COO]- 341.11025 172.3
[M+Na-2H]- 303.07107 161.7
[M]+ 282.09585 164.1
[M]- 282.09695 164.1
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