CID 137314855

Schembl25399970

Structural Information

Molecular Formula
C12H15N5O4
SMILES
C=C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)CO
InChI
InChI=1S/C12H15N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h2,5-7,18-19H,1,3-4H2,(H3,13,15,16,20)/t6-,7+,12+/m0/s1
InChIKey
GJJRUGQNZINQMK-QRPMWFLTSA-N
Compound name
2-amino-9-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

293.1124 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11968 163.9
[M+Na]+ 316.10162 174.9
[M-H]- 292.10512 164.7
[M+NH4]+ 311.14622 177.1
[M+K]+ 332.07556 170.4
[M+H-H2O]+ 276.10966 156.8
[M+HCOO]- 338.11060 179.7
[M+CH3COO]- 352.12625 174.5
[M+Na-2H]- 314.08707 166.1
[M]+ 293.11185 163.8
[M]- 293.11295 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe