PubChemLite - Chembl509459 (C40H49F2N5O)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)C(C1=CC=C(C=C1)F)N2CCC(CC2)(CCN3[C@@H]4CC[C@H]3CC(C4)N5C(=NC6=CC=CC=C65)C)C7=CC(=CC=C7)F

InChI

InChI=1S/C40H49F2N5O/c1-3-4-21-43-39(48)38(29-12-14-31(41)15-13-29)45-22-18-40(19-23-45,30-8-7-9-32(42)25-30)20-24-46-33-16-17-34(46)27-35(26-33)47-28(2)44-36-10-5-6-11-37(36)47/h5-15,25,33-35,38H,3-4,16-24,26-27H2,1-2H3,(H,43,48)/t33-,34+,35?,38?

InChIKey

PMPCCRHJWGIZEY-ONCDCQARSA-N

Compound name

N-butyl-2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide

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]+	654.39778	259.5
[M+Na]+	676.37972	260.0
[M-H]-	652.38322	265.4
[M+NH4]+	671.42432	260.5
[M+K]+	692.35366	249.7
[M+H-H2O]+	636.38776	242.0
[M+HCOO]-	698.38870	262.2
[M+CH3COO]-	712.40435	259.8
[M+Na-2H]-	674.36517	248.4
[M]+	653.38995	253.3
[M]-	653.39105	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.39778

259.5

[M+Na]+

676.37972

260.0

[M-H]-

652.38322

265.4

[M+NH4]+

671.42432

260.5

[M+K]+

692.35366

249.7

[M+H-H2O]+

636.38776

242.0

[M+HCOO]-

698.38870

262.2

[M+CH3COO]-

712.40435

259.8

[M+Na-2H]-

674.36517

248.4

[M]+

653.38995

253.3

[M]-

653.39105

253.3

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

Chembl509459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe