CID 135476473

Chembl362939

Structural Information

Molecular Formula
C16H19N5O2
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CCCCCO
InChI
InChI=1S/C16H19N5O2/c22-10-6-2-5-9-21-11-17-13-14(21)19-16(20-15(13)23)18-12-7-3-1-4-8-12/h1,3-4,7-8,11,22H,2,5-6,9-10H2,(H2,18,19,20,23)
InChIKey
RUUNIFOEEDCHEV-UHFFFAOYSA-N
Compound name
2-anilino-9-(5-hydroxypentyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.15387 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 171.9
[M+Na]+ 336.14309 181.0
[M-H]- 312.14659 172.4
[M+NH4]+ 331.18769 182.3
[M+K]+ 352.11703 173.8
[M+H-H2O]+ 296.15113 161.8
[M+HCOO]- 358.15207 190.8
[M+CH3COO]- 372.16772 181.5
[M+Na-2H]- 334.12854 177.9
[M]+ 313.15332 173.6
[M]- 313.15442 173.6
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.