PubChemLite - Schembl5823920 (C24H33N7O2S2)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCSC3)NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C24H33N7O2S2/c1-34-24-26-21(25-19-2-4-20(5-3-19)29-10-13-33-14-11-29)16-22(27-24)30-8-6-28(7-9-30)17-23(32)31-12-15-35-18-31/h2-5,16H,6-15,17-18H2,1H3,(H,25,26,27)

InChIKey

PYIZBOFYKMQFRN-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)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]+	516.22103	212.4
[M+Na]+	538.20297	215.0
[M-H]-	514.20647	218.4
[M+NH4]+	533.24757	210.9
[M+K]+	554.17691	208.0
[M+H-H2O]+	498.21101	201.2
[M+HCOO]-	560.21195	210.4
[M+CH3COO]-	574.22760	215.6
[M+Na-2H]-	536.18842	206.6
[M]+	515.21320	206.5
[M]-	515.21430	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22103

212.4

[M+Na]+

538.20297

215.0

[M-H]-

514.20647

218.4

[M+NH4]+

533.24757

210.9

[M+K]+

554.17691

208.0

[M+H-H2O]+

498.21101

201.2

[M+HCOO]-

560.21195

210.4

[M+CH3COO]-

574.22760

215.6

[M+Na-2H]-

536.18842

206.6

[M]+

515.21320

206.5

[M]-

515.21430

206.5

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

Schembl5823920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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