PubChemLite - Lopinavir metabolite m-3/m-4 (C37H48N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCC(NC4=O)O)O

InChI

InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)

InChIKey

HECSHMHYHYDFLR-UHFFFAOYSA-N

Compound name

N-[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide

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]+	645.36464	254.1
[M+Na]+	667.34658	259.6
[M+NH4]+	662.39118	254.0
[M+K]+	683.32052	256.9
[M-H]-	643.35008	257.1
[M+Na-2H]-	665.33203	256.7
[M]+	644.35681	254.9
[M]-	644.35791	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.36464

254.1

[M+Na]+

667.34658

259.6

[M+NH4]+

662.39118

254.0

[M+K]+

683.32052

256.9

[M-H]-

643.35008

257.1

[M+Na-2H]-

665.33203

256.7

[M]+

644.35681

254.9

[M]-

644.35791

254.9

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

Lopinavir metabolite m-3/m-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe