PubChemLite - Chembl432170 (C29H40F3N5O)

Structural Information

Molecular Formula

SMILES

CCC[C@@H](C1=CC=C(C=C1)C(F)(F)F)N2CCN(C[C@@H]2C)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C

InChI

InChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1

InChIKey

AKVBPIBFLBXBAR-CPJSRVTESA-N

Compound name

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]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]+	532.32578	237.1
[M+Na]+	554.30772	240.2
[M-H]-	530.31122	237.2
[M+NH4]+	549.35232	236.9
[M+K]+	570.28166	232.2
[M+H-H2O]+	514.31576	219.9
[M+HCOO]-	576.31670	236.7
[M+CH3COO]-	590.33235	249.9
[M+Na-2H]-	552.29317	229.8
[M]+	531.31795	228.1
[M]-	531.31905	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.32578

237.1

[M+Na]+

554.30772

240.2

[M-H]-

530.31122

237.2

[M+NH4]+

549.35232

236.9

[M+K]+

570.28166

232.2

[M+H-H2O]+

514.31576

219.9

[M+HCOO]-

576.31670

236.7

[M+CH3COO]-

590.33235

249.9

[M+Na-2H]-

552.29317

229.8

[M]+

531.31795

228.1

[M]-

531.31905

228.1

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

Chembl432170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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