PubChemLite - Lanepitant (C33H45N5O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CC1=CC=CC=C1OC)C[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5

InChI

InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1

InChIKey

CVXJAPZTZWLRBP-MUUNZHRXSA-N

Compound name

N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide

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]+	560.35951	237.3
[M+Na]+	582.34145	245.3
[M+NH4]+	577.38605	241.3
[M+K]+	598.31539	240.7
[M-H]-	558.34495	243.0
[M+Na-2H]-	580.32690	242.2
[M]+	559.35168	239.5
[M]-	559.35278	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.35951

237.3

[M+Na]+

582.34145

245.3

[M+NH4]+

577.38605

241.3

[M+K]+

598.31539

240.7

[M-H]-

558.34495

243.0

[M+Na-2H]-

580.32690

242.2

[M]+

559.35168

239.5

[M]-

559.35278

239.5

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

Lanepitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe