Lopinavir m11/m15 metabolite(s) (C37H48N4O7)

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)N4CCC(NC4=O)O)O

InChI

InChI=1S/C37H48N4O7/c1-23(2)34(41-18-17-32(44)40-37(41)47)36(46)38-28(19-27-13-15-29(42)16-14-27)21-31(43)30(20-26-11-6-5-7-12-26)39-33(45)22-48-35-24(3)9-8-10-25(35)4/h5-16,23,28,30-32,34,42-44H,17-22H2,1-4H3,(H,38,46)(H,39,45)(H,40,47)/t28-,30-,31-,32?,34-/m0/s1

InChIKey

PQSGHRZBRPKBKB-BAPJCKSUSA-N

Compound name

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1-(4-hydroxyphenyl)-6-phenylhexan-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]+	661.359576	253.2
[M+Na]+	683.341518	246.6
[M-H]-	659.345024	255.3
[M+NH4]+	678.386123	245.1
[M+K]+	699.315458	244.6
[M+H-H2O]+	643.349560	240.9
[M+HCOO]-	705.350501	256.2
[M+CH3COO]-	719.366151	274.2
[M+Na-2H]-	681.326966	243.0
[M]+	660.35175142	248.6
[M]-	660.35284858	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.359576

253.2

[M+Na]+

683.341518

246.6

[M-H]-

659.345024

255.3

[M+NH4]+

678.386123

245.1

[M+K]+

699.315458

244.6

[M+H-H2O]+

643.349560

240.9

[M+HCOO]-

705.350501

256.2

[M+CH3COO]-

719.366151

274.2

[M+Na-2H]-

681.326966

243.0

[M]+

660.35175142

248.6

[M]-

660.35284858

248.6

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

Lopinavir m11/m15 metabolite(s)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe