PubChemLite - Schembl14529000 (C27H36F3N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H36F3N5O2/c1-18-15-34(13-14-35(18)23(16-36)21-5-7-22(8-6-21)27(28,29)30)26(4)9-11-33(12-10-26)25(37)24-19(2)31-17-32-20(24)3/h5-8,17-18,23,36H,9-16H2,1-4H3/t18-,23-/m0/s1

InChIKey

KKISTQPVRGXETN-MBSDFSHPSA-N

Compound name

(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-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]+	520.28938	225.7
[M+Na]+	542.27132	233.5
[M+NH4]+	537.31592	228.1
[M+K]+	558.24526	227.2
[M-H]-	518.27482	224.3
[M+Na-2H]-	540.25677	229.2
[M]+	519.28155	226.1
[M]-	519.28265	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.28938

225.7

[M+Na]+

542.27132

233.5

[M+NH4]+

537.31592

228.1

[M+K]+

558.24526

227.2

[M-H]-

518.27482

224.3

[M+Na-2H]-

540.25677

229.2

[M]+

519.28155

226.1

[M]-

519.28265

226.1

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

Schembl14529000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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