CID 3897057

309938-19-0

Structural Information

Molecular Formula

C₂₂H₂₆N₆O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCN(C)C)CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C22H26N6O2/c1-25(2)13-12-23-21-24-19-18(20(29)27(4)22(30)26(19)3)28(21)14-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,12-14H2,1-4H3,(H,23,24)

InChIKey

KBLXYSCLAANVFY-UHFFFAOYSA-N

Compound name

8-[2-(dimethylamino)ethylamino]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 406.21173 Da
Monoisotopic Mass: 2.8
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]+	407.219006	202.1
[M+Na]+	429.200948	213.3
[M-H]-	405.204454	208.3
[M+NH4]+	424.245553	211.9
[M+K]+	445.174888	206.7
[M+H-H2O]+	389.208990	190.6
[M+HCOO]-	451.209931	222.7
[M+CH3COO]-	465.225581	211.8
[M+Na-2H]-	427.186396	205.3
[M]+	406.21118142	209.4
[M]-	406.21227858	209.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.