PubChemLite - Brn 0502067 (C26H33N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)NC(=O)CCCN4CCCC4

InChI

InChI=1S/C26H33N3O2/c1-18(2)24-21-8-3-4-9-22(21)25(28-26(24)31)19-11-13-20(14-12-19)27-23(30)10-7-17-29-15-5-6-16-29/h3-4,8-9,11-14,18,24-25H,5-7,10,15-17H2,1-2H3,(H,27,30)(H,28,31)

InChIKey

ZNEOVOXIFNNFTO-UHFFFAOYSA-N

Compound name

N-[4-(3-oxo-4-propan-2-yl-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]-4-pyrrolidin-1-ylbutanamide

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]+	420.26454	205.6
[M+Na]+	442.24648	207.2
[M-H]-	418.24998	210.4
[M+NH4]+	437.29108	213.9
[M+K]+	458.22042	200.3
[M+H-H2O]+	402.25452	194.8
[M+HCOO]-	464.25546	217.4
[M+CH3COO]-	478.27111	228.9
[M+Na-2H]-	440.23193	201.1
[M]+	419.25671	200.1
[M]-	419.25781	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.26454

205.6

[M+Na]+

442.24648

207.2

[M-H]-

418.24998

210.4

[M+NH4]+

437.29108

213.9

[M+K]+

458.22042

200.3

[M+H-H2O]+

402.25452

194.8

[M+HCOO]-

464.25546

217.4

[M+CH3COO]-

478.27111

228.9

[M+Na-2H]-

440.23193

201.1

[M]+

419.25671

200.1

[M]-

419.25781

200.1

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

Brn 0502067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe