PubChemLite - Schembl5820251 (C31H40N8O3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCN(CC3)C4=CC=C(C=C4)O)NC5=CC=C(C=C5)N6CCOCC6

InChI

InChI=1S/C31H40N8O3S/c1-43-31-33-28(32-24-2-4-25(5-3-24)37-18-20-42-21-19-37)22-29(34-31)38-12-10-35(11-13-38)23-30(41)39-16-14-36(15-17-39)26-6-8-27(40)9-7-26/h2-9,22,40H,10-21,23H2,1H3,(H,32,33,34)

InChIKey

QOOLFIJDVKIQST-UHFFFAOYSA-N

Compound name

1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-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]+	605.30171	239.7
[M+Na]+	627.28365	239.0
[M-H]-	603.28715	244.8
[M+NH4]+	622.32825	228.9
[M+K]+	643.25759	230.3
[M+H-H2O]+	587.29169	223.1
[M+HCOO]-	649.29263	235.2
[M+CH3COO]-	663.30828	238.7
[M+Na-2H]-	625.26910	234.7
[M]+	604.29388	230.0
[M]-	604.29498	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.30171

239.7

[M+Na]+

627.28365

239.0

[M-H]-

603.28715

244.8

[M+NH4]+

622.32825

228.9

[M+K]+

643.25759

230.3

[M+H-H2O]+

587.29169

223.1

[M+HCOO]-

649.29263

235.2

[M+CH3COO]-

663.30828

238.7

[M+Na-2H]-

625.26910

234.7

[M]+

604.29388

230.0

[M]-

604.29498

230.0

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

Schembl5820251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe