PubChemLite - Chembl263555 (C28H38F3N5O)

Structural Information

Molecular Formula

SMILES

CC[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/C28H38F3N5O/c1-6-24(22-7-9-23(10-8-22)28(29,30)31)36-16-15-35(17-19(36)2)27(5)11-13-34(14-12-27)26(37)25-20(3)32-18-33-21(25)4/h7-10,18-19,24H,6,11-17H2,1-5H3/t19-,24-/m0/s1

InChIKey

BQIFXNSKBXZEIQ-CYFREDJKSA-N

Compound name

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]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]+	518.31014	233.1
[M+Na]+	540.29208	236.7
[M-H]-	516.29558	233.4
[M+NH4]+	535.33668	233.5
[M+K]+	556.26602	228.9
[M+H-H2O]+	500.30012	216.1
[M+HCOO]-	562.30106	233.0
[M+CH3COO]-	576.31671	247.1
[M+Na-2H]-	538.27753	226.3
[M]+	517.30231	223.9
[M]-	517.30341	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.31014

233.1

[M+Na]+

540.29208

236.7

[M-H]-

516.29558

233.4

[M+NH4]+

535.33668

233.5

[M+K]+

556.26602

228.9

[M+H-H2O]+

500.30012

216.1

[M+HCOO]-

562.30106

233.0

[M+CH3COO]-

576.31671

247.1

[M+Na-2H]-

538.27753

226.3

[M]+

517.30231

223.9

[M]-

517.30341

223.9

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

Chembl263555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe