PubChemLite - Tak-220 (C31H41ClN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)C(=O)N)C(=O)C4CCN(CC4)C(=O)C)Cl

InChI

InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)

InChIKey

ASSJTMUEFHUKMJ-UHFFFAOYSA-N

Compound name

1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

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]+	553.29402	235.3
[M+Na]+	575.27596	245.1
[M+NH4]+	570.32056	239.7
[M+K]+	591.24990	238.0
[M-H]-	551.27946	241.7
[M+Na-2H]-	573.26141	240.3
[M]+	552.28619	238.3
[M]-	552.28729	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.29402

235.3

[M+Na]+

575.27596

245.1

[M+NH4]+

570.32056

239.7

[M+K]+

591.24990

238.0

[M-H]-

551.27946

241.7

[M+Na-2H]-

573.26141

240.3

[M]+

552.28619

238.3

[M]-

552.28729

238.3

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

Tak-220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe