PubChemLite - Chembl357557 (C27H36F3N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H36F3N5O2/c1-18-16-34(14-15-35(18)21(4)22-6-8-23(9-7-22)37-27(28,29)30)26(5)10-12-33(13-11-26)25(36)24-19(2)31-17-32-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1

InChIKey

QWZMAQRSGSBPHQ-RXVVDRJESA-N

Compound name

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethoxy)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]+	520.28938	231.7
[M+Na]+	542.27132	235.5
[M-H]-	518.27482	232.3
[M+NH4]+	537.31592	231.9
[M+K]+	558.24526	228.7
[M+H-H2O]+	502.27936	214.9
[M+HCOO]-	564.28030	232.2
[M+CH3COO]-	578.29595	246.4
[M+Na-2H]-	540.25677	225.7
[M]+	519.28155	223.6
[M]-	519.28265	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.28938

231.7

[M+Na]+

542.27132

235.5

[M-H]-

518.27482

232.3

[M+NH4]+

537.31592

231.9

[M+K]+

558.24526

228.7

[M+H-H2O]+

502.27936

214.9

[M+HCOO]-

564.28030

232.2

[M+CH3COO]-

578.29595

246.4

[M+Na-2H]-

540.25677

225.7

[M]+

519.28155

223.6

[M]-

519.28265

223.6

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

Chembl357557

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe