PubChemLite - Chembl444497 (C37H43FN4O2)

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)OC)C7=CC=CC=C7

InChI

InChI=1S/C37H43FN4O2/c1-26-39-33-10-6-7-11-34(33)42(26)32-24-30-16-17-31(25-32)41(30)23-20-37(28-8-4-3-5-9-28)18-21-40(22-19-37)35(36(43)44-2)27-12-14-29(38)15-13-27/h3-15,30-32,35H,16-25H2,1-2H3/t30-,31+,32?,35?

InChIKey

RRFIHKNSVPKCRY-HXWMYPCCSA-N

Compound name

methyl 2-(4-fluorophenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate

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]+	595.34428	246.4
[M+Na]+	617.32622	247.9
[M-H]-	593.32972	253.9
[M+NH4]+	612.37082	249.7
[M+K]+	633.30016	239.2
[M+H-H2O]+	577.33426	229.8
[M+HCOO]-	639.33520	250.2
[M+CH3COO]-	653.35085	248.4
[M+Na-2H]-	615.31167	236.6
[M]+	594.33645	241.4
[M]-	594.33755	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.34428

246.4

[M+Na]+

617.32622

247.9

[M-H]-

593.32972

253.9

[M+NH4]+

612.37082

249.7

[M+K]+

633.30016

239.2

[M+H-H2O]+

577.33426

229.8

[M+HCOO]-

639.33520

250.2

[M+CH3COO]-

653.35085

248.4

[M+Na-2H]-

615.31167

236.6

[M]+

594.33645

241.4

[M]-

594.33755

241.4

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

Chembl444497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe