CID 135407328

Schembl4898597

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C1[C@H](C=C[C@H]([C@@H]1O)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C12H15N5O3/c13-12-15-10-9(11(20)16-12)14-5-17(10)7-2-1-6(4-18)8(19)3-7/h1-2,5-8,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,8+/m0/s1
InChIKey
ZCDHANGQWNPRKP-BIIVOSGPSA-N
Compound name
2-amino-9-[(1R,4S,5R)-5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

277.1175 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12478 162.8
[M+Na]+ 300.10672 172.9
[M-H]- 276.11022 162.2
[M+NH4]+ 295.15132 174.1
[M+K]+ 316.08066 166.6
[M+H-H2O]+ 260.11476 154.2
[M+HCOO]- 322.11570 178.2
[M+CH3COO]- 336.13135 172.6
[M+Na-2H]- 298.09217 165.8
[M]+ 277.11695 160.0
[M]- 277.11805 160.0
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