PubChemLite - Linvencorvir (C29H35FN6O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C(=CC=C2)F)C)C3=NC=CS3)CN4CCN5[C@@H](C4)CN(C5=O)CC(C)(C)C(=O)O

InChI

InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23-/m0/s1

InChIKey

YLJBFYZGSKMBEZ-MBSDFSHPSA-N

Compound name

3-[(8aS)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic 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]+	599.24465	241.9
[M+Na]+	621.22659	245.7
[M-H]-	597.23009	244.6
[M+NH4]+	616.27119	240.2
[M+K]+	637.20053	239.4
[M+H-H2O]+	581.23463	232.2
[M+HCOO]-	643.23557	239.6
[M+CH3COO]-	657.25122	254.5
[M+Na-2H]-	619.21204	231.5
[M]+	598.23682	242.0
[M]-	598.23792	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.24465

241.9

[M+Na]+

621.22659

245.7

[M-H]-

597.23009

244.6

[M+NH4]+

616.27119

240.2

[M+K]+

637.20053

239.4

[M+H-H2O]+

581.23463

232.2

[M+HCOO]-

643.23557

239.6

[M+CH3COO]-

657.25122

254.5

[M+Na-2H]-

619.21204

231.5

[M]+

598.23682

242.0

[M]-

598.23792

242.0

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

Linvencorvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe