PubChemLite - 476481-81-9 (C24H25ClN6O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C4=CC=C(C=C4)OC)CC5=CC=CC=C5Cl

InChI

InChI=1S/C24H25ClN6O3/c1-28-21-20(22(32)27-24(28)33)31(15-16-5-3-4-6-19(16)25)23(26-21)30-13-11-29(12-14-30)17-7-9-18(34-2)10-8-17/h3-10H,11-15H2,1-2H3,(H,27,32,33)

InChIKey

RFFPELUBAJJITL-UHFFFAOYSA-N

Compound name

7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-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]+	481.17494	218.4
[M+Na]+	503.15688	229.0
[M-H]-	479.16038	223.6
[M+NH4]+	498.20148	220.4
[M+K]+	519.13082	219.0
[M+H-H2O]+	463.16492	204.0
[M+HCOO]-	525.16586	225.1
[M+CH3COO]-	539.18151	224.5
[M+Na-2H]-	501.14233	216.2
[M]+	480.16711	220.9
[M]-	480.16821	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17494

218.4

[M+Na]+

503.15688

229.0

[M-H]-

479.16038

223.6

[M+NH4]+

498.20148

220.4

[M+K]+

519.13082

219.0

[M+H-H2O]+

463.16492

204.0

[M+HCOO]-

525.16586

225.1

[M+CH3COO]-

539.18151

224.5

[M+Na-2H]-

501.14233

216.2

[M]+

480.16711

220.9

[M]-

480.16821

220.9

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

476481-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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