PubChemLite - Zevotrelvir (C28H26F3N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N1C[C@@]2(C[C@H]1C#N)C3=CC=CC=C3NC2=O)N(C)C(=O)C4=CC5=C(N4)C(=C(C=C5F)F)F

InChI

InChI=1S/C28H26F3N5O3/c1-14(2)8-22(35(3)25(37)21-9-16-18(29)10-19(30)23(31)24(16)33-21)26(38)36-13-28(11-15(36)12-32)17-6-4-5-7-20(17)34-27(28)39/h4-7,9-10,14-15,22,33H,8,11,13H2,1-3H3,(H,34,39)/t15-,22-,28-/m0/s1

InChIKey

ZVSKSJFRHVXDPS-JNFGOLMQSA-N

Compound name

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-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]+	538.20608	225.2
[M+Na]+	560.18802	234.0
[M-H]-	536.19152	225.8
[M+NH4]+	555.23262	233.3
[M+K]+	576.16196	223.7
[M+H-H2O]+	520.19606	208.8
[M+HCOO]-	582.19700	230.8
[M+CH3COO]-	596.21265	228.9
[M+Na-2H]-	558.17347	214.9
[M]+	537.19825	217.6
[M]-	537.19935	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.20608

225.2

[M+Na]+

560.18802

234.0

[M-H]-

536.19152

225.8

[M+NH4]+

555.23262

233.3

[M+K]+

576.16196

223.7

[M+H-H2O]+

520.19606

208.8

[M+HCOO]-

582.19700

230.8

[M+CH3COO]-

596.21265

228.9

[M+Na-2H]-

558.17347

214.9

[M]+

537.19825

217.6

[M]-

537.19935

217.6

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

Zevotrelvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe