Olgotrelvir (C22H30N4O7S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)C2=CC3=CC=CC=C3N2

InChI

InChI=1S/C22H30N4O7S/c1-12(2)9-16(25-21(29)17-10-13-5-3-4-6-15(13)24-17)20(28)26-18(22(30)34(31,32)33)11-14-7-8-23-19(14)27/h3-6,10,12,14,16,18,22,24,30H,7-9,11H2,1-2H3,(H,23,27)(H,25,29)(H,26,28)(H,31,32,33)/t14-,16-,18-,22?/m0/s1

InChIKey

IICZZAVAIPTWCL-HBIMBUPRSA-N

Compound name

(2S)-1-hydroxy-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic 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]+	495.190806	210.6
[M+Na]+	517.172748	209.6
[M-H]-	493.176254	210.0
[M+NH4]+	512.217353	215.5
[M+K]+	533.146688	207.6
[M+H-H2O]+	477.180790	204.8
[M+HCOO]-	539.181731	215.4
[M+CH3COO]-	553.197381	232.8
[M+Na-2H]-	515.158196	206.2
[M]+	494.18298142	209.6
[M]-	494.18407858	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.190806

210.6

[M+Na]+

517.172748

209.6

[M-H]-

493.176254

210.0

[M+NH4]+

512.217353

215.5

[M+K]+

533.146688

207.6

[M+H-H2O]+

477.180790

204.8

[M+HCOO]-

539.181731

215.4

[M+CH3COO]-

553.197381

232.8

[M+Na-2H]-

515.158196

206.2

[M]+

494.18298142

209.6

[M]-

494.18407858

209.6

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

Olgotrelvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe