CID 135429705

2-amino-9-[(e)-4-hydroxy-3-phenyl-but-2-enyl]-1h-purin-6-one

Structural Information

Molecular Formula
C15H15N5O2
SMILES
C1=CC=C(C=C1)/C(=C\CN2C=NC3=C2N=C(NC3=O)N)/CO
InChI
InChI=1S/C15H15N5O2/c16-15-18-13-12(14(22)19-15)17-9-20(13)7-6-11(8-21)10-4-2-1-3-5-10/h1-6,9,21H,7-8H2,(H3,16,18,19,22)/b11-6-
InChIKey
OOTXOYCSHHBNNK-WDZFZDKYSA-N
Compound name
2-amino-9-[(E)-4-hydroxy-3-phenylbut-2-enyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.1226 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12988 168.3
[M+Na]+ 320.11182 177.9
[M-H]- 296.11532 168.7
[M+NH4]+ 315.15642 179.1
[M+K]+ 336.08576 170.6
[M+H-H2O]+ 280.11986 158.7
[M+HCOO]- 342.12080 186.1
[M+CH3COO]- 356.13645 178.0
[M+Na-2H]- 318.09727 172.6
[M]+ 297.12205 167.4
[M]- 297.12315 167.4
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.