CID 135476472

Chembl195167

Structural Information

Molecular Formula
C15H15N5O3
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CCCC(=O)O
InChI
InChI=1S/C15H15N5O3/c21-11(22)7-4-8-20-9-16-12-13(20)18-15(19-14(12)23)17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,21,22)(H2,17,18,19,23)
InChIKey
HIWFCUMPTUKUKY-UHFFFAOYSA-N
Compound name
4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.1175 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12478 169.8
[M+Na]+ 336.10672 179.0
[M-H]- 312.11022 170.7
[M+NH4]+ 331.15132 179.9
[M+K]+ 352.08066 172.7
[M+H-H2O]+ 296.11476 159.9
[M+HCOO]- 358.11570 188.3
[M+CH3COO]- 372.13135 179.6
[M+Na-2H]- 334.09217 175.3
[M]+ 313.11695 171.3
[M]- 313.11805 171.3
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.