PubChemLite - Chembl522669 (C32H38N6)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C6=NC=CC=N6)C7=CC=CC=C7

InChI

InChI=1S/C32H38N6/c1-24-35-29-10-5-6-11-30(29)38(24)28-22-26-12-13-27(23-28)37(26)21-16-32(25-8-3-2-4-9-25)14-19-36(20-15-32)31-33-17-7-18-34-31/h2-11,17-18,26-28H,12-16,19-23H2,1H3/t26-,27+,28?

InChIKey

DTXCHAZBXSLREA-FITHBNAOSA-N

Compound name

2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole

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]+	507.32308	225.2
[M+Na]+	529.30502	229.2
[M-H]-	505.30852	231.7
[M+NH4]+	524.34962	229.6
[M+K]+	545.27896	218.8
[M+H-H2O]+	489.31306	207.5
[M+HCOO]-	551.31400	230.8
[M+CH3COO]-	565.32965	228.6
[M+Na-2H]-	527.29047	219.9
[M]+	506.31525	219.3
[M]-	506.31635	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.32308

225.2

[M+Na]+

529.30502

229.2

[M-H]-

505.30852

231.7

[M+NH4]+

524.34962

229.6

[M+K]+

545.27896

218.8

[M+H-H2O]+

489.31306

207.5

[M+HCOO]-

551.31400

230.8

[M+CH3COO]-

565.32965

228.6

[M+Na-2H]-

527.29047

219.9

[M]+

506.31525

219.3

[M]-

506.31635

219.3

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

Chembl522669

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe