PubChemLite - Rovatirelin (C16H22N4O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCCN1C(=O)[C@H](CC2=CSC=N2)NC(=O)[C@@H]3[C@@H](OC(=O)N3)C

InChI

InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/t9-,10+,12+,13+/m1/s1

InChIKey

WTXWDXWZGJGIHV-URBCHYCLSA-N

Compound name

(4S,5S)-5-methyl-N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-oxo-1,3-oxazolidine-4-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]+	367.14345	187.4
[M+Na]+	389.12539	191.5
[M-H]-	365.12889	193.4
[M+NH4]+	384.16999	199.1
[M+K]+	405.09933	190.4
[M+H-H2O]+	349.13343	180.8
[M+HCOO]-	411.13437	197.8
[M+CH3COO]-	425.15002	211.1
[M+Na-2H]-	387.11084	178.6
[M]+	366.13562	186.9
[M]-	366.13672	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.14345

187.4

[M+Na]+

389.12539

191.5

[M-H]-

365.12889

193.4

[M+NH4]+

384.16999

199.1

[M+K]+

405.09933

190.4

[M+H-H2O]+

349.13343

180.8

[M+HCOO]-

411.13437

197.8

[M+CH3COO]-

425.15002

211.1

[M+Na-2H]-

387.11084

178.6

[M]+

366.13562

186.9

[M]-

366.13672

186.9

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

Rovatirelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe