CID 13383646

Brn 5656453

Structural Information

Molecular Formula

C₂₁H₂₅N₅O₂

SMILES

CCCCN1C(=CN2C1=NC3=C2C(=O)N(C(=O)N3C)C)C4=CC=C(C=C4)CC

InChI

InChI=1S/C21H25N5O2/c1-5-7-12-25-16(15-10-8-14(6-2)9-11-15)13-26-17-18(22-20(25)26)23(3)21(28)24(4)19(17)27/h8-11,13H,5-7,12H2,1-4H3

InChIKey

OKTQRNQIMWQEIE-UHFFFAOYSA-N

Compound name

6-butyl-7-(4-ethylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 379.20084 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	380.208116	196.4
[M+Na]+	402.190058	211.5
[M-H]-	378.193564	201.3
[M+NH4]+	397.234663	208.6
[M+K]+	418.163998	203.7
[M+H-H2O]+	362.198100	186.6
[M+HCOO]-	424.199041	215.8
[M+CH3COO]-	438.214691	207.5
[M+Na-2H]-	400.175506	195.8
[M]+	379.20029142	206.6
[M]-	379.20138858	206.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.