PubChemLite - Chembl344607 (C33H40F3N5O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=C(N=C4C)C5=CC=CC=C5)C)C

InChI

InChI=1S/C33H40F3N5O/c1-22-21-40(19-20-41(22)25(4)26-11-13-28(14-12-26)33(34,35)36)32(5)15-17-39(18-16-32)31(42)29-23(2)37-30(38-24(29)3)27-9-7-6-8-10-27/h6-14,22,25H,15-21H2,1-5H3/t22-,25-/m0/s1

InChIKey

QHHGCBRDJMDQEW-DHLKQENFSA-N

Compound name

(4,6-dimethyl-2-phenylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

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]+	580.32578	249.3
[M+Na]+	602.30772	252.5
[M-H]-	578.31122	252.4
[M+NH4]+	597.35232	246.5
[M+K]+	618.28166	243.2
[M+H-H2O]+	562.31576	230.0
[M+HCOO]-	624.31670	248.4
[M+CH3COO]-	638.33235	250.1
[M+Na-2H]-	600.29317	241.4
[M]+	579.31795	239.3
[M]-	579.31905	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.32578

249.3

[M+Na]+

602.30772

252.5

[M-H]-

578.31122

252.4

[M+NH4]+

597.35232

246.5

[M+K]+

618.28166

243.2

[M+H-H2O]+

562.31576

230.0

[M+HCOO]-

624.31670

248.4

[M+CH3COO]-

638.33235

250.1

[M+Na-2H]-

600.29317

241.4

[M]+

579.31795

239.3

[M]-

579.31905

239.3

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

Chembl344607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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