PubChemLite - Ly 306740 (C33H45N5O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CC1=CC=CC=C1OC)C[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CN4CCN(CC4)C5CCCCC5

InChI

InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h6-10,13-15,21,28-29,34H,3-5,11-12,16-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1

InChIKey

HCKQHXNWJMHBJT-MUUNZHRXSA-N

Compound name

N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-cyclohexylpiperazin-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	233.1
[M+Na]+	582.34145	229.0
[M-H]-	558.34495	239.4
[M+NH4]+	577.38605	233.1
[M+K]+	598.31539	223.7
[M+H-H2O]+	542.34949	219.1
[M+HCOO]-	604.35043	241.5
[M+CH3COO]-	618.36608	257.5
[M+Na-2H]-	580.32690	227.4
[M]+	559.35168	227.1
[M]-	559.35278	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.35951

233.1

[M+Na]+

582.34145

229.0

[M-H]-

558.34495

239.4

[M+NH4]+

577.38605

233.1

[M+K]+

598.31539

223.7

[M+H-H2O]+

542.34949

219.1

[M+HCOO]-

604.35043

241.5

[M+CH3COO]-

618.36608

257.5

[M+Na-2H]-

580.32690

227.4

[M]+

559.35168

227.1

[M]-

559.35278

227.1

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

Ly 306740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe