PubChemLite - 364371-37-9 (C20H23Br3N6O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=NC3=C(N2CC(COC4=C(C=C(C=C4Br)Br)Br)O)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H23Br3N6O4/c1-26-3-5-28(6-4-26)19-24-17-15(18(31)25-20(32)27(17)2)29(19)9-12(30)10-33-16-13(22)7-11(21)8-14(16)23/h7-8,12,30H,3-6,9-10H2,1-2H3,(H,25,31,32)

InChIKey

ZZWQZNZGDWHANW-UHFFFAOYSA-N

Compound name

7-[2-hydroxy-3-(2,4,6-tribromophenoxy)propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

Related CIDs

2D Structure

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]+	648.94038	169.8
[M+Na]+	670.92232	175.6
[M-H]-	646.92582	174.0
[M+NH4]+	665.96692	174.6
[M+K]+	686.89626	162.3
[M+H-H2O]+	630.93036	184.0
[M+HCOO]-	692.93130	172.9
[M+CH3COO]-	706.94695	177.1
[M+Na-2H]-	668.90777	170.9
[M]+	647.93255	210.8
[M]-	647.93365	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.94038

169.8

[M+Na]+

670.92232

175.6

[M-H]-

646.92582

174.0

[M+NH4]+

665.96692

174.6

[M+K]+

686.89626

162.3

[M+H-H2O]+

630.93036

184.0

[M+HCOO]-

692.93130

172.9

[M+CH3COO]-

706.94695

177.1

[M+Na-2H]-

668.90777

170.9

[M]+

647.93255

210.8

[M]-

647.93365

210.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

364371-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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