PubChemLite - 116713-09-8 (C29H36N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN3CCN(CC3)CCN4C=NC5=C4C(=O)N(C(=O)N5C)C

InChI

InChI=1S/C29H36N6O3/c1-22-9-11-24(12-10-22)26(23-7-5-4-6-8-23)38-20-19-34-15-13-33(14-16-34)17-18-35-21-30-27-25(35)28(36)32(3)29(37)31(27)2/h4-12,21,26H,13-20H2,1-3H3

InChIKey

QQOPYXHZYOVUJL-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]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]+	517.29218	231.9
[M+Na]+	539.27412	238.7
[M-H]-	515.27762	237.5
[M+NH4]+	534.31872	231.7
[M+K]+	555.24806	229.8
[M+H-H2O]+	499.28216	216.4
[M+HCOO]-	561.28310	241.9
[M+CH3COO]-	575.29875	236.5
[M+Na-2H]-	537.25957	227.9
[M]+	516.28435	234.3
[M]-	516.28545	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.29218

231.9

[M+Na]+

539.27412

238.7

[M-H]-

515.27762

237.5

[M+NH4]+

534.31872

231.7

[M+K]+

555.24806

229.8

[M+H-H2O]+

499.28216

216.4

[M+HCOO]-

561.28310

241.9

[M+CH3COO]-

575.29875

236.5

[M+Na-2H]-

537.25957

227.9

[M]+

516.28435

234.3

[M]-

516.28545

234.3

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

116713-09-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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