Lopinavir m6/m7/m8 metabolite(s) (C37H48N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O

InChI

InChI=1S/C37H48N4O6/c1-24(2)34(41-19-9-18-38-37(41)46)36(45)39-29(20-28-14-16-30(42)17-15-28)22-32(43)31(21-27-12-6-5-7-13-27)40-33(44)23-47-35-25(3)10-8-11-26(35)4/h5-8,10-17,24,29,31-32,34,42-43H,9,18-23H2,1-4H3,(H,38,46)(H,39,45)(H,40,44)/t29-,31-,32-,34-/m0/s1

InChIKey

HTQFODBBXMZHPJ-JKAXMSHYSA-N

Compound name

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1-(4-hydroxyphenyl)-6-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

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]+	645.364636	251.4
[M+Na]+	667.346578	244.7
[M-H]-	643.350084	254.3
[M+NH4]+	662.391183	244.4
[M+K]+	683.320518	242.0
[M+H-H2O]+	627.354620	238.7
[M+HCOO]-	689.355561	255.7
[M+CH3COO]-	703.371211	272.1
[M+Na-2H]-	665.332026	241.8
[M]+	644.35681142	246.6
[M]-	644.35790858	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.364636

251.4

[M+Na]+

667.346578

244.7

[M-H]-

643.350084

254.3

[M+NH4]+

662.391183

244.4

[M+K]+

683.320518

242.0

[M+H-H2O]+

627.354620

238.7

[M+HCOO]-

689.355561

255.7

[M+CH3COO]-

703.371211

272.1

[M+Na-2H]-

665.332026

241.8

[M]+

644.35681142

246.6

[M]-

644.35790858

246.6

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

Lopinavir m6/m7/m8 metabolite(s)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe