PubChemLite - Lopinavir (C37H48N4O5)

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=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O

InChI

InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1

InChIKey

KJHKTHWMRKYKJE-SUGCFTRWSA-N

Compound name

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-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]+	629.36978	249.6
[M+Na]+	651.35172	242.8
[M-H]-	627.35522	253.4
[M+NH4]+	646.39632	243.7
[M+K]+	667.32566	239.4
[M+H-H2O]+	611.35976	236.4
[M+HCOO]-	673.36070	255.2
[M+CH3COO]-	687.37635	270.2
[M+Na-2H]-	649.33717	240.6
[M]+	628.36195	244.7
[M]-	628.36305	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.36978

249.6

[M+Na]+

651.35172

242.8

[M-H]-

627.35522

253.4

[M+NH4]+

646.39632

243.7

[M+K]+

667.32566

239.4

[M+H-H2O]+

611.35976

236.4

[M+HCOO]-

673.36070

255.2

[M+CH3COO]-

687.37635

270.2

[M+Na-2H]-

649.33717

240.6

[M]+

628.36195

244.7

[M]-

628.36305

244.7

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

Lopinavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe