PubChemLite - Chembl337820 (C28H35F6N5O)

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(F)(F)F)C)C

InChI

InChI=1S/C28H35F6N5O/c1-17-16-38(14-15-39(17)20(4)21-6-8-22(9-7-21)27(29,30)31)26(5)10-12-37(13-11-26)24(40)23-18(2)35-25(28(32,33)34)36-19(23)3/h6-9,17,20H,10-16H2,1-5H3/t17-,20-/m0/s1

InChIKey

KUOUHUKIBBTXEV-PXNSSMCTSA-N

Compound name

[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-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]+	572.28188	243.2
[M+Na]+	594.26382	248.4
[M-H]-	570.26732	240.5
[M+NH4]+	589.30842	241.8
[M+K]+	610.23776	240.0
[M+H-H2O]+	554.27186	224.7
[M+HCOO]-	616.27280	238.4
[M+CH3COO]-	630.28845	255.7
[M+Na-2H]-	592.24927	235.3
[M]+	571.27405	230.6
[M]-	571.27515	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.28188

243.2

[M+Na]+

594.26382

248.4

[M-H]-

570.26732

240.5

[M+NH4]+

589.30842

241.8

[M+K]+

610.23776

240.0

[M+H-H2O]+

554.27186

224.7

[M+HCOO]-

616.27280

238.4

[M+CH3COO]-

630.28845

255.7

[M+Na-2H]-

592.24927

235.3

[M]+

571.27405

230.6

[M]-

571.27515

230.6

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

Chembl337820

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe