PubChemLite - Chembl342137 (C28H38F3N5O)

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=C(N=C4C)C)C)C

InChI

InChI=1S/C28H38F3N5O/c1-18-17-35(15-16-36(18)21(4)23-7-9-24(10-8-23)28(29,30)31)27(6)11-13-34(14-12-27)26(37)25-19(2)32-22(5)33-20(25)3/h7-10,18,21H,11-17H2,1-6H3/t18-,21-/m0/s1

InChIKey

UMOFYSFQZJYWNT-RXVVDRJESA-N

Compound name

[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-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]+	518.31014	233.4
[M+Na]+	540.29208	238.0
[M-H]-	516.29558	234.3
[M+NH4]+	535.33668	234.2
[M+K]+	556.26602	230.3
[M+H-H2O]+	500.30012	216.8
[M+HCOO]-	562.30106	233.4
[M+CH3COO]-	576.31671	248.4
[M+Na-2H]-	538.27753	226.0
[M]+	517.30231	224.7
[M]-	517.30341	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.31014

233.4

[M+Na]+

540.29208

238.0

[M-H]-

516.29558

234.3

[M+NH4]+

535.33668

234.2

[M+K]+

556.26602

230.3

[M+H-H2O]+

500.30012

216.8

[M+HCOO]-

562.30106

233.4

[M+CH3COO]-

576.31671

248.4

[M+Na-2H]-

538.27753

226.0

[M]+

517.30231

224.7

[M]-

517.30341

224.7

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

Chembl342137

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe