PubChemLite - Lly-507 (C36H42N6O)

Structural Information

Molecular Formula

SMILES

CC1=CN(C2=CC=CC=C12)CCN3CCN(CC3)C4=CC=CC=C4C5=CC(=CC(=C5)C#N)C(=O)NCCCN6CCCC6

InChI

InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)

InChIKey

PNYRDVBFYVDJJI-UHFFFAOYSA-N

Compound name

3-cyano-5-[2-[4-[2-(3-methylindol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

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]+	575.34928	238.0
[M+Na]+	597.33122	242.1
[M-H]-	573.33472	243.2
[M+NH4]+	592.37582	237.8
[M+K]+	613.30516	228.4
[M+H-H2O]+	557.33926	216.4
[M+HCOO]-	619.34020	245.2
[M+CH3COO]-	633.35585	239.3
[M+Na-2H]-	595.31667	229.5
[M]+	574.34145	228.8
[M]-	574.34255	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.34928

238.0

[M+Na]+

597.33122

242.1

[M-H]-

573.33472

243.2

[M+NH4]+

592.37582

237.8

[M+K]+

613.30516

228.4

[M+H-H2O]+

557.33926

216.4

[M+HCOO]-

619.34020

245.2

[M+CH3COO]-

633.35585

239.3

[M+Na-2H]-

595.31667

229.5

[M]+

574.34145

228.8

[M]-

574.34255

228.8

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

Lly-507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe