PubChemLite - Chembl25295 (C27H32N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)CC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C27H32N4O4/c1-33-22-7-4-18(5-8-22)14-21-17-23(30-27(28)29-21)20-10-12-31(13-11-20)26(32)16-19-6-9-24(34-2)25(15-19)35-3/h4-9,15,17,20H,10-14,16H2,1-3H3,(H2,28,29,30)

InChIKey

MSLUBFZPOZVQMC-UHFFFAOYSA-N

Compound name

1-[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

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]+	477.24965	220.4
[M+Na]+	499.23159	224.2
[M-H]-	475.23509	227.6
[M+NH4]+	494.27619	222.4
[M+K]+	515.20553	218.6
[M+H-H2O]+	459.23963	206.0
[M+HCOO]-	521.24057	234.2
[M+CH3COO]-	535.25622	241.2
[M+Na-2H]-	497.21704	217.8
[M]+	476.24182	220.2
[M]-	476.24292	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.24965

220.4

[M+Na]+

499.23159

224.2

[M-H]-

475.23509

227.6

[M+NH4]+

494.27619

222.4

[M+K]+

515.20553

218.6

[M+H-H2O]+

459.23963

206.0

[M+HCOO]-

521.24057

234.2

[M+CH3COO]-

535.25622

241.2

[M+Na-2H]-

497.21704

217.8

[M]+

476.24182

220.2

[M]-

476.24292

220.2

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

Chembl25295

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe