PubChemLite - Palinavir deriv. 18 (C36H48N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)SCC4=CN=CC=C4)O

InChI

InChI=1S/C36H48N4O4S/c1-25-11-9-12-26(2)34(25)44-23-33(42)38-30(19-27-13-7-6-8-14-27)32(41)22-40-18-16-29(45-24-28-15-10-17-37-21-28)20-31(40)35(43)39-36(3,4)5/h6-15,17,21,29-32,41H,16,18-20,22-24H2,1-5H3,(H,38,42)(H,39,43)/t29-,30+,31+,32-/m1/s1

InChIKey

HQARCNFWJWVJSV-OKDNLZPVSA-N

Compound name

(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-3-ylmethylsulfanyl)piperidine-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]+	633.34688	251.2
[M+Na]+	655.32882	247.4
[M-H]-	631.33232	256.5
[M+NH4]+	650.37342	247.4
[M+K]+	671.30276	242.1
[M+H-H2O]+	615.33686	238.6
[M+HCOO]-	677.33780	254.9
[M+CH3COO]-	691.35345	269.2
[M+Na-2H]-	653.31427	245.9
[M]+	632.33905	250.8
[M]-	632.34015	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.34688

251.2

[M+Na]+

655.32882

247.4

[M-H]-

631.33232

256.5

[M+NH4]+

650.37342

247.4

[M+K]+

671.30276

242.1

[M+H-H2O]+

615.33686

238.6

[M+HCOO]-

677.33780

254.9

[M+CH3COO]-

691.35345

269.2

[M+Na-2H]-

653.31427

245.9

[M]+

632.33905

250.8

[M]-

632.34015

250.8

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

Palinavir deriv. 18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe