PubChemLite - Cra1000 (C28H33FN4S)

Structural Information

Molecular Formula

SMILES

CCN(C1=C(C=C(C=C1)C(C)C)SC)C2=NC(=CC(=N2)N3CCC(=CC3)C4=CC(=CC=C4)F)C

InChI

InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3

InChIKey

DDSMCPASYQDKFS-UHFFFAOYSA-N

Compound name

N-ethyl-4-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine

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]+	477.24828	218.4
[M+Na]+	499.23022	224.1
[M-H]-	475.23372	226.1
[M+NH4]+	494.27482	222.7
[M+K]+	515.20416	215.7
[M+H-H2O]+	459.23826	204.2
[M+HCOO]-	521.23920	227.9
[M+CH3COO]-	535.25485	224.5
[M+Na-2H]-	497.21567	213.9
[M]+	476.24045	218.9
[M]-	476.24155	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.24828

218.4

[M+Na]+

499.23022

224.1

[M-H]-

475.23372

226.1

[M+NH4]+

494.27482

222.7

[M+K]+

515.20416

215.7

[M+H-H2O]+

459.23826

204.2

[M+HCOO]-

521.23920

227.9

[M+CH3COO]-

535.25485

224.5

[M+Na-2H]-

497.21567

213.9

[M]+

476.24045

218.9

[M]-

476.24155

218.9

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

Cra1000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe