PubChemLite - Lopinavir diamide (C38H44N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)COC4=C(C=CC=C4C)C)O

InChI

InChI=1S/C38H44N2O5/c1-26-13-11-14-27(2)37(26)44-24-35(42)39-32(21-30-17-7-5-8-18-30)23-34(41)33(22-31-19-9-6-10-20-31)40-36(43)25-45-38-28(3)15-12-16-29(38)4/h5-20,32-34,41H,21-25H2,1-4H3,(H,39,42)(H,40,43)/t32-,33-,34-/m0/s1

InChIKey

GSGYWFIAIGBFSD-AFEGWXKPSA-N

Compound name

2-(2,6-dimethylphenoxy)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]acetamide

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]+	609.33228	253.7
[M+Na]+	631.31422	250.9
[M-H]-	607.31772	262.3
[M+NH4]+	626.35882	252.5
[M+K]+	647.28816	247.1
[M+H-H2O]+	591.32226	240.1
[M+HCOO]-	653.32320	268.4
[M+CH3COO]-	667.33885	268.5
[M+Na-2H]-	629.29967	246.7
[M]+	608.32445	255.7
[M]-	608.32555	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.33228

253.7

[M+Na]+

631.31422

250.9

[M-H]-

607.31772

262.3

[M+NH4]+

626.35882

252.5

[M+K]+

647.28816

247.1

[M+H-H2O]+

591.32226

240.1

[M+HCOO]-

653.32320

268.4

[M+CH3COO]-

667.33885

268.5

[M+Na-2H]-

629.29967

246.7

[M]+

608.32445

255.7

[M]-

608.32555

255.7

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

Lopinavir diamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe