Lopinavir m9/m10 metabolite(s) (C37H46N4O7)

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(=O)NC4=O)O

InChI

InChI=1S/C37H46N4O7/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/h5-16,23,28,30-31,34,42-43H,17-22H2,1-4H3,(H,38,46)(H,39,45)(H,40,44,47)/t28-,30-,31-,34-/m0/s1

InChIKey

ZGHFCIGEJWNTJZ-JSRYUEOTSA-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-(2,4-dioxo-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]+	659.343976	253.2
[M+Na]+	681.325918	247.3
[M-H]-	657.329424	256.5
[M+NH4]+	676.370523	245.7
[M+K]+	697.299858	245.2
[M+H-H2O]+	641.333960	240.6
[M+HCOO]-	703.334901	257.8
[M+CH3COO]-	717.350551	275.4
[M+Na-2H]-	679.311366	243.2
[M]+	658.33615142	249.5
[M]-	658.33724858	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.343976

253.2

[M+Na]+

681.325918

247.3

[M-H]-

657.329424

256.5

[M+NH4]+

676.370523

245.7

[M+K]+

697.299858

245.2

[M+H-H2O]+

641.333960

240.6

[M+HCOO]-

703.334901

257.8

[M+CH3COO]-

717.350551

275.4

[M+Na-2H]-

679.311366

243.2

[M]+

658.33615142

249.5

[M]-

658.33724858

249.5

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

Lopinavir m9/m10 metabolite(s)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe