PubChemLite - Lufotrelvir (C24H33N4O9P)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)C2=CC3=C(N2)C=CC=C3OC

InChI

InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1

InChIKey

FQKALOFOWPDTED-WBAXXEDZSA-N

Compound name

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate

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]+	553.20578	220.5
[M+Na]+	575.18772	217.2
[M-H]-	551.19122	218.9
[M+NH4]+	570.23232	222.5
[M+K]+	591.16166	218.4
[M+H-H2O]+	535.19576	211.1
[M+HCOO]-	597.19670	234.3
[M+CH3COO]-	611.21235	247.6
[M+Na-2H]-	573.17317	213.2
[M]+	552.19795	220.6
[M]-	552.19905	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.20578

220.5

[M+Na]+

575.18772

217.2

[M-H]-

551.19122

218.9

[M+NH4]+

570.23232

222.5

[M+K]+

591.16166

218.4

[M+H-H2O]+

535.19576

211.1

[M+HCOO]-

597.19670

234.3

[M+CH3COO]-

611.21235

247.6

[M+Na-2H]-

573.17317

213.2

[M]+

552.19795

220.6

[M]-

552.19905

220.6

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

Lufotrelvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe