PubChemLite - Anamorelin (C31H42N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@](C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N

InChI

InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1

InChIKey

VQPFSIRUEPQQPP-MXBOTTGLSA-N

Compound name

2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-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]+	547.33913	227.1
[M+Na]+	569.32107	231.9
[M+NH4]+	564.36567	231.1
[M+K]+	585.29501	229.2
[M-H]-	545.32457	230.9
[M+Na-2H]-	567.30652	232.8
[M]+	546.33130	228.3
[M]-	546.33240	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.33913

227.1

[M+Na]+

569.32107

231.9

[M+NH4]+

564.36567

231.1

[M+K]+

585.29501

229.2

[M-H]-

545.32457

230.9

[M+Na-2H]-

567.30652

232.8

[M]+

546.33130

228.3

[M]-

546.33240

228.3

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

Anamorelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe