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]+	520.289376	231.7
[M+Na]+	542.271318	235.5
[M-H]-	518.274824	232.3
[M+NH4]+	537.315923	231.9
[M+K]+	558.245258	228.7
[M+H-H2O]+	502.279360	214.9
[M+HCOO]-	564.280301	232.2
[M+CH3COO]-	578.295951	246.4
[M+Na-2H]-	540.256766	225.7
[M]+	519.28155142	223.6
[M]-	519.28264858	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.289376

231.7

[M+Na]+

542.271318

235.5

[M-H]-

518.274824

232.3

[M+NH4]+

537.315923

231.9

[M+K]+

558.245258

228.7

[M+H-H2O]+

502.279360

214.9

[M+HCOO]-

564.280301

232.2

[M+CH3COO]-

578.295951

246.4

[M+Na-2H]-

540.256766

225.7

[M]+

519.28155142

223.6

[M]-

519.28264858

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