CID 13383649

1h-imidazo(2,1-f)purine-2,4(3h,8h)-dione, 7-(4-methylphenyl)-1,3,8-trimethyl-

Structural Information

Molecular Formula

C₁₇H₁₇N₅O₂

SMILES

CC1=CC=C(C=C1)C2=CN3C4=C(N=C3N2C)N(C(=O)N(C4=O)C)C

InChI

InChI=1S/C17H17N5O2/c1-10-5-7-11(8-6-10)12-9-22-13-14(18-16(22)19(12)2)20(3)17(24)21(4)15(13)23/h5-9H,1-4H3

InChIKey

KDICPVVWHKVHMD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 323.1382 Da
Monoisotopic Mass: 2.5
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]+	324.145476	178.5
[M+Na]+	346.127418	195.5
[M-H]-	322.130924	184.2
[M+NH4]+	341.172023	193.0
[M+K]+	362.101358	188.5
[M+H-H2O]+	306.135460	169.6
[M+HCOO]-	368.136401	199.3
[M+CH3COO]-	382.152051	191.5
[M+Na-2H]-	344.112866	180.0
[M]+	323.13765142	187.6
[M]-	323.13874858	187.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.