PubChemLite - Chembl138502 (C28H37F3N4O)

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(C=NC=C4C)C)C

InChI

InChI=1S/C28H37F3N4O/c1-19-16-32-17-20(2)25(19)26(36)33-12-10-27(5,11-13-33)34-14-15-35(21(3)18-34)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-9,16-17,21-22H,10-15,18H2,1-5H3/t21-,22-/m0/s1

InChIKey

ZFUXAIFGGCQFFK-VXKWHMMOSA-N

Compound name

(3,5-dimethylpyridin-4-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]+	503.29921	228.5
[M+Na]+	525.28115	232.2
[M-H]-	501.28465	230.2
[M+NH4]+	520.32575	230.9
[M+K]+	541.25509	224.8
[M+H-H2O]+	485.28919	212.2
[M+HCOO]-	547.29013	229.9
[M+CH3COO]-	561.30578	244.6
[M+Na-2H]-	523.26660	221.6
[M]+	502.29138	218.8
[M]-	502.29248	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.29921

228.5

[M+Na]+

525.28115

232.2

[M-H]-

501.28465

230.2

[M+NH4]+

520.32575

230.9

[M+K]+

541.25509

224.8

[M+H-H2O]+

485.28919

212.2

[M+HCOO]-

547.29013

229.9

[M+CH3COO]-

561.30578

244.6

[M+Na-2H]-

523.26660

221.6

[M]+

502.29138

218.8

[M]-

502.29248

218.8

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

Chembl138502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe