PubChemLite - Macimorelin (C26H30N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)NC=O)N

InChI

InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1

InChIKey

UJVDJAPJQWZRFR-DHIUTWEWSA-N

Compound name

2-amino-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

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]+	475.24523	208.1
[M+Na]+	497.22717	209.7
[M-H]-	473.23067	211.8
[M+NH4]+	492.27177	215.3
[M+K]+	513.20111	205.2
[M+H-H2O]+	457.23521	199.5
[M+HCOO]-	519.23615	225.7
[M+CH3COO]-	533.25180	242.4
[M+Na-2H]-	495.21262	210.5
[M]+	474.23740	207.2
[M]-	474.23850	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.24523

208.1

[M+Na]+

497.22717

209.7

[M-H]-

473.23067

211.8

[M+NH4]+

492.27177

215.3

[M+K]+

513.20111

205.2

[M+H-H2O]+

457.23521

199.5

[M+HCOO]-

519.23615

225.7

[M+CH3COO]-

533.25180

242.4

[M+Na-2H]-

495.21262

210.5

[M]+

474.23740

207.2

[M]-

474.23850

207.2

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

Macimorelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe