PubChemLite - Omapatrilat (C19H24N2O4S2)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N2[C@H](C1)SCC[C@@H](C2=O)NC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O

InChI

InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1

InChIKey

LVRLSYPNFFBYCZ-VGWMRTNUSA-N

Compound name

(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

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]+	409.12502	191.6
[M+Na]+	431.10696	190.4
[M-H]-	407.11046	194.3
[M+NH4]+	426.15156	199.6
[M+K]+	447.08090	191.2
[M+H-H2O]+	391.11500	184.5
[M+HCOO]-	453.11594	192.8
[M+CH3COO]-	467.13159	220.5
[M+Na-2H]-	429.09241	187.9
[M]+	408.11719	185.3
[M]-	408.11829	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.12502

191.6

[M+Na]+

431.10696

190.4

[M-H]-

407.11046

194.3

[M+NH4]+

426.15156

199.6

[M+K]+

447.08090

191.2

[M+H-H2O]+

391.11500

184.5

[M+HCOO]-

453.11594

192.8

[M+CH3COO]-

467.13159

220.5

[M+Na-2H]-

429.09241

187.9

[M]+

408.11719

185.3

[M]-

408.11829

185.3

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

Omapatrilat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe