PubChemLite - Chembl522659 (C32H39N5O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)CC6=NC=CO6)C7=CC=CC=C7

InChI

InChI=1S/C32H39N5O/c1-24-34-29-9-5-6-10-30(29)37(24)28-21-26-11-12-27(22-28)36(26)19-15-32(25-7-3-2-4-8-25)13-17-35(18-14-32)23-31-33-16-20-38-31/h2-10,16,20,26-28H,11-15,17-19,21-23H2,1H3/t26-,27+,28?

InChIKey

GNTGLDHNPBBPGV-FITHBNAOSA-N

Compound name

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

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]+	510.32274	221.1
[M+Na]+	532.30468	225.2
[M-H]-	508.30818	230.5
[M+NH4]+	527.34928	227.7
[M+K]+	548.27862	217.7
[M+H-H2O]+	492.31272	206.7
[M+HCOO]-	554.31366	228.7
[M+CH3COO]-	568.32931	226.0
[M+Na-2H]-	530.29013	212.8
[M]+	509.31491	218.1
[M]-	509.31601	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.32274

221.1

[M+Na]+

532.30468

225.2

[M-H]-

508.30818

230.5

[M+NH4]+

527.34928

227.7

[M+K]+

548.27862

217.7

[M+H-H2O]+

492.31272

206.7

[M+HCOO]-

554.31366

228.7

[M+CH3COO]-

568.32931

226.0

[M+Na-2H]-

530.29013

212.8

[M]+

509.31491

218.1

[M]-

509.31601

218.1

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

Chembl522659

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe