PubChemLite - Montirelin (C17H24N6O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)N[C@@H](CS1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N

InChI

InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t9-,11+,12+,13+/m1/s1

InChIKey

RSHMQGIMHQPMEB-IXOXFDKPSA-N

Compound name

(3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-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]+	409.16528	193.1
[M+Na]+	431.14722	194.1
[M-H]-	407.15072	194.4
[M+NH4]+	426.19182	199.4
[M+K]+	447.12116	190.4
[M+H-H2O]+	391.15526	184.8
[M+HCOO]-	453.15620	198.5
[M+CH3COO]-	467.17185	220.0
[M+Na-2H]-	429.13267	184.5
[M]+	408.15745	186.0
[M]-	408.15855	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.16528

193.1

[M+Na]+

431.14722

194.1

[M-H]-

407.15072

194.4

[M+NH4]+

426.19182

199.4

[M+K]+

447.12116

190.4

[M+H-H2O]+

391.15526

184.8

[M+HCOO]-

453.15620

198.5

[M+CH3COO]-

467.17185

220.0

[M+Na-2H]-

429.13267

184.5

[M]+

408.15745

186.0

[M]-

408.15855

186.0

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

Montirelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe