PubChemLite - 2-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-yl-ethanone (C25H35N7O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCCC3)NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C25H35N7O2S/c1-35-25-27-22(26-20-4-6-21(7-5-20)30-14-16-34-17-15-30)18-23(28-25)31-12-10-29(11-13-31)19-24(33)32-8-2-3-9-32/h4-7,18H,2-3,8-17,19H2,1H3,(H,26,27,28)

InChIKey

GYBDCDFXNILULE-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

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]+	498.26458	216.8
[M+Na]+	520.24652	217.9
[M-H]-	496.25002	222.9
[M+NH4]+	515.29112	214.9
[M+K]+	536.22046	211.5
[M+H-H2O]+	480.25456	202.9
[M+HCOO]-	542.25550	218.2
[M+CH3COO]-	556.27115	219.7
[M+Na-2H]-	518.23197	210.6
[M]+	497.25675	209.7
[M]-	497.25785	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.26458

216.8

[M+Na]+

520.24652

217.9

[M-H]-

496.25002

222.9

[M+NH4]+

515.29112

214.9

[M+K]+

536.22046

211.5

[M+H-H2O]+

480.25456

202.9

[M+HCOO]-

542.25550

218.2

[M+CH3COO]-

556.27115

219.7

[M+Na-2H]-

518.23197

210.6

[M]+

497.25675

209.7

[M]-

497.25785

209.7

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

2-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-yl-ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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