PubChemLite - Pomotrelvir (C23H26ClN5O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](C(=O)NC1)C[C@@H](C#N)NC(=O)[C@H](CC2CC2)NC(=O)C3=CC4=C(N3)C(=CC=C4)Cl

InChI

InChI=1S/C23H26ClN5O3/c24-17-5-1-3-14-11-19(28-20(14)17)23(32)29-18(9-13-6-7-13)22(31)27-16(12-25)10-15-4-2-8-26-21(15)30/h1,3,5,11,13,15-16,18,28H,2,4,6-10H2,(H,26,30)(H,27,31)(H,29,32)/t15-,16-,18-/m0/s1

InChIKey

BNMFQWUHWYJTRI-BQFCYCMXSA-N

Compound name

7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-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]+	456.17970	203.8
[M+Na]+	478.16164	212.5
[M+NH4]+	473.20624	205.6
[M+K]+	494.13558	207.2
[M-H]-	454.16514	204.9
[M+Na-2H]-	476.14709	205.8
[M]+	455.17187	205.3
[M]-	455.17297	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.17970

203.8

[M+Na]+

478.16164

212.5

[M+NH4]+

473.20624

205.6

[M+K]+

494.13558

207.2

[M-H]-

454.16514

204.9

[M+Na-2H]-

476.14709

205.8

[M]+

455.17187

205.3

[M]-

455.17297

205.3

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

Pomotrelvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe