PubChemLite - Chembl453525 (C37H43F2N5O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(C6=CC=C(C=C6)F)C(=O)NC)C7=CC(=CC=C7)F

InChI

InChI=1S/C37H43F2N5O/c1-25-41-33-8-3-4-9-34(33)44(25)32-23-30-14-15-31(24-32)43(30)21-18-37(27-6-5-7-29(39)22-27)16-19-42(20-17-37)35(36(45)40-2)26-10-12-28(38)13-11-26/h3-13,22,30-32,35H,14-21,23-24H2,1-2H3,(H,40,45)/t30-,31+,32?,35?

InChIKey

PQNRXPGROMBFLT-HXWMYPCCSA-N

Compound name

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]-N-methylacetamide

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]+	612.35085	248.1
[M+Na]+	634.33279	250.2
[M-H]-	610.33629	254.7
[M+NH4]+	629.37739	251.0
[M+K]+	650.30673	240.3
[M+H-H2O]+	594.34083	231.2
[M+HCOO]-	656.34177	252.0
[M+CH3COO]-	670.35742	249.7
[M+Na-2H]-	632.31824	238.4
[M]+	611.34302	241.3
[M]-	611.34412	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.35085

248.1

[M+Na]+

634.33279

250.2

[M-H]-

610.33629

254.7

[M+NH4]+

629.37739

251.0

[M+K]+

650.30673

240.3

[M+H-H2O]+

594.34083

231.2

[M+HCOO]-

656.34177

252.0

[M+CH3COO]-

670.35742

249.7

[M+Na-2H]-

632.31824

238.4

[M]+

611.34302

241.3

[M]-

611.34412

241.3

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

Chembl453525

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe