PubChemLite - Schembl5820821 (C32H39F3N8O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H39F3N8O2S/c1-46-31-37-28(36-25-5-7-26(8-6-25)41-17-19-45-20-18-41)22-29(38-31)42-11-9-39(10-12-42)23-30(44)43-15-13-40(14-16-43)27-4-2-3-24(21-27)32(33,34)35/h2-8,21-22H,9-20,23H2,1H3,(H,36,37,38)

InChIKey

PBICHNHTAHKMHQ-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]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]+	657.29415	252.7
[M+Na]+	679.27609	252.8
[M-H]-	655.27959	255.1
[M+NH4]+	674.32069	240.5
[M+K]+	695.25003	242.8
[M+H-H2O]+	639.28413	233.2
[M+HCOO]-	701.28507	244.4
[M+CH3COO]-	715.30072	250.3
[M+Na-2H]-	677.26154	246.4
[M]+	656.28632	240.6
[M]-	656.28742	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.29415

252.7

[M+Na]+

679.27609

252.8

[M-H]-

655.27959

255.1

[M+NH4]+

674.32069

240.5

[M+K]+

695.25003

242.8

[M+H-H2O]+

639.28413

233.2

[M+HCOO]-

701.28507

244.4

[M+CH3COO]-

715.30072

250.3

[M+Na-2H]-

677.26154

246.4

[M]+

656.28632

240.6

[M]-

656.28742

240.6

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

Schembl5820821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe