PubChemLite - Schembl5822993 (C27H38N8O3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCC(CC3)C(=O)N)NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C27H38N8O3S/c1-39-27-30-23(29-21-2-4-22(5-3-21)33-14-16-38-17-15-33)18-24(31-27)34-12-10-32(11-13-34)19-25(36)35-8-6-20(7-9-35)26(28)37/h2-5,18,20H,6-17,19H2,1H3,(H2,28,37)(H,29,30,31)

InChIKey

CKMMMRIULWVKTC-UHFFFAOYSA-N

Compound name

1-[2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperidine-4-carboxamide

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]+	555.28603	229.0
[M+Na]+	577.26797	227.7
[M-H]-	553.27147	233.6
[M+NH4]+	572.31257	221.9
[M+K]+	593.24191	221.0
[M+H-H2O]+	537.27601	214.2
[M+HCOO]-	599.27695	227.1
[M+CH3COO]-	613.29260	229.4
[M+Na-2H]-	575.25342	224.0
[M]+	554.27820	219.3
[M]-	554.27930	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.28603

229.0

[M+Na]+

577.26797

227.7

[M-H]-

553.27147

233.6

[M+NH4]+

572.31257

221.9

[M+K]+

593.24191

221.0

[M+H-H2O]+

537.27601

214.2

[M+HCOO]-

599.27695

227.1

[M+CH3COO]-

613.29260

229.4

[M+Na-2H]-

575.25342

224.0

[M]+

554.27820

219.3

[M]-

554.27930

219.3

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

Schembl5822993

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe