PubChemLite - Schembl5821773 (C27H40N8O3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)NCCN3CCOCC3)NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C27H40N8O3S/c1-39-27-30-24(29-22-2-4-23(5-3-22)34-14-18-38-19-15-34)20-25(31-27)35-10-8-33(9-11-35)21-26(36)28-6-7-32-12-16-37-17-13-32/h2-5,20H,6-19,21H2,1H3,(H,28,36)(H,29,30,31)

InChIKey

YQHUFSIWELIWMB-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide

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]+	557.30171	229.5
[M+Na]+	579.28365	227.8
[M-H]-	555.28715	234.6
[M+NH4]+	574.32825	221.3
[M+K]+	595.25759	222.1
[M+H-H2O]+	539.29169	213.9
[M+HCOO]-	601.29263	228.2
[M+CH3COO]-	615.30828	229.9
[M+Na-2H]-	577.26910	226.5
[M]+	556.29388	221.7
[M]-	556.29498	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.30171

229.5

[M+Na]+

579.28365

227.8

[M-H]-

555.28715

234.6

[M+NH4]+

574.32825

221.3

[M+K]+

595.25759

222.1

[M+H-H2O]+

539.29169

213.9

[M+HCOO]-

601.29263

228.2

[M+CH3COO]-

615.30828

229.9

[M+Na-2H]-

577.26910

226.5

[M]+

556.29388

221.7

[M]-

556.29498

221.7

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

Schembl5821773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe