PubChemLite - 332904-84-4 (C23H24ClN5O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC(COC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C23H24ClN5O4/c1-27(12-15-6-4-3-5-7-15)22-25-20-19(21(31)26-23(32)28(20)2)29(22)13-17(30)14-33-18-10-8-16(24)9-11-18/h3-11,17,30H,12-14H2,1-2H3,(H,26,31,32)

InChIKey

IGPGWMHEFXUIDV-UHFFFAOYSA-N

Compound name

8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-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]+	470.15895	208.9
[M+Na]+	492.14089	218.3
[M-H]-	468.14439	214.4
[M+NH4]+	487.18549	214.1
[M+K]+	508.11483	211.3
[M+H-H2O]+	452.14893	197.4
[M+HCOO]-	514.14987	221.6
[M+CH3COO]-	528.16552	216.8
[M+Na-2H]-	490.12634	209.4
[M]+	469.15112	216.3
[M]-	469.15222	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.15895

208.9

[M+Na]+

492.14089

218.3

[M-H]-

468.14439

214.4

[M+NH4]+

487.18549

214.1

[M+K]+

508.11483

211.3

[M+H-H2O]+

452.14893

197.4

[M+HCOO]-

514.14987

221.6

[M+CH3COO]-

528.16552

216.8

[M+Na-2H]-

490.12634

209.4

[M]+

469.15112

216.3

[M]-

469.15222

216.3

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

332904-84-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe