PubChemLite - Chembl311795 (C27H36F3N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H36F3N5O/c1-18-16-34(14-15-35(18)21(4)22-6-8-23(9-7-22)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

HMBFXHIQISYDKM-RXVVDRJESA-N

Compound name

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)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]+	504.29448	229.1
[M+Na]+	526.27642	233.2
[M-H]-	502.27992	229.6
[M+NH4]+	521.32102	230.1
[M+K]+	542.25036	225.5
[M+H-H2O]+	486.28446	212.3
[M+HCOO]-	548.28540	229.4
[M+CH3COO]-	562.30105	244.3
[M+Na-2H]-	524.26187	222.8
[M]+	503.28665	219.6
[M]-	503.28775	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.29448

229.1

[M+Na]+

526.27642

233.2

[M-H]-

502.27992

229.6

[M+NH4]+

521.32102

230.1

[M+K]+

542.25036

225.5

[M+H-H2O]+

486.28446

212.3

[M+HCOO]-

548.28540

229.4

[M+CH3COO]-

562.30105

244.3

[M+Na-2H]-

524.26187

222.8

[M]+

503.28665

219.6

[M]-

503.28775

219.6

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

Chembl311795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe