CID 135433781

Chembl24102

Structural Information

Molecular Formula
C10H13N5O3
SMILES
C1=NC2=C(N1C/C(=C\CO)/CO)N=C(NC2=O)N
InChI
InChI=1S/C10H13N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)3-6(4-17)1-2-16/h1,5,16-17H,2-4H2,(H3,11,13,14,18)/b6-1+
InChIKey
XGITYMZGSMHAHO-LZCJLJQNSA-N
Compound name
2-amino-9-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.10184 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10912 155.4
[M+Na]+ 274.09106 165.4
[M-H]- 250.09456 151.5
[M+NH4]+ 269.13566 167.8
[M+K]+ 290.06500 159.8
[M+H-H2O]+ 234.09910 147.5
[M+HCOO]- 296.10004 172.3
[M+CH3COO]- 310.11569 188.6
[M+Na-2H]- 272.07651 159.4
[M]+ 251.10129 154.9
[M]- 251.10239 154.9
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

No patent data available for this compound.