CID 5302134

Brn 5653063

Structural Information

Molecular Formula

C₂₃H₂₁N₅O₂

SMILES

CC1=CC=C(C=C1)C2=CN3C4=C(N=C3N2C5=CC=C(C=C5)C)N(C(=O)N(C4=O)C)C

InChI

InChI=1S/C23H21N5O2/c1-14-5-9-16(10-6-14)18-13-27-19-20(25(3)23(30)26(4)21(19)29)24-22(27)28(18)17-11-7-15(2)8-12-17/h5-13H,1-4H3

InChIKey

AGGOHDPKTBLZPA-UHFFFAOYSA-N

Compound name

2,4-dimethyl-6,7-bis(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 399.16953 Da
Monoisotopic Mass: 4.5
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]+	400.176806	201.6
[M+Na]+	422.158748	217.6
[M-H]-	398.162254	210.3
[M+NH4]+	417.203353	212.4
[M+K]+	438.132688	208.8
[M+H-H2O]+	382.166790	190.7
[M+HCOO]-	444.167731	221.2
[M+CH3COO]-	458.183381	212.8
[M+Na-2H]-	420.144196	200.9
[M]+	399.16898142	210.1
[M]-	399.17007858	210.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.