CID 27476

1-methyladenosine

Structural Information

Molecular Formula
C11H15N5O4
SMILES
CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKey
GFYLSDSUCHVORB-IOSLPCCCSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

127
References

9857
Patents

281.1124 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11968 162.5
[M+Na]+ 304.10162 173.4
[M-H]- 280.10512 163.9
[M+NH4]+ 299.14622 174.7
[M+K]+ 320.07556 169.7
[M+H-H2O]+ 264.10966 155.1
[M+HCOO]- 326.11060 178.8
[M+CH3COO]- 340.12625 173.4
[M+Na-2H]- 302.08707 163.8
[M]+ 281.11185 163.5
[M]- 281.11295 163.5
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