PubChemLite - 477333-64-5 (C23H22Br3N5O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC(COC4=C(C=C(C=C4Br)Br)Br)O

InChI

InChI=1S/C23H22Br3N5O4/c1-29(10-13-6-4-3-5-7-13)22-27-20-18(21(33)28-23(34)30(20)2)31(22)11-15(32)12-35-19-16(25)8-14(24)9-17(19)26/h3-9,15,32H,10-12H2,1-2H3,(H,28,33,34)

InChIKey

DIFAYINEHQSJSL-UHFFFAOYSA-N

Compound name

8-[benzyl(methyl)amino]-7-[2-hydroxy-3-(2,4,6-tribromophenoxy)propyl]-3-methylpurine-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]+	669.92948	182.9
[M+Na]+	691.91142	188.1
[M-H]-	667.91492	188.9
[M+NH4]+	686.95602	188.3
[M+K]+	707.88536	174.9
[M+H-H2O]+	651.91946	195.6
[M+HCOO]-	713.92040	189.2
[M+CH3COO]-	727.93605	251.6
[M+Na-2H]-	689.89687	183.9
[M]+	668.92165	225.8
[M]-	668.92275	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.92948

182.9

[M+Na]+

691.91142

188.1

[M-H]-

667.91492

188.9

[M+NH4]+

686.95602

188.3

[M+K]+

707.88536

174.9

[M+H-H2O]+

651.91946

195.6

[M+HCOO]-

713.92040

189.2

[M+CH3COO]-

727.93605

251.6

[M+Na-2H]-

689.89687

183.9

[M]+

668.92165

225.8

[M]-

668.92275

225.8

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

477333-64-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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