CID 169502185

Lopinavir m5 metabolite

Structural Information

Molecular Formula
C37H48N4O6
SMILES
CC1=CC(=CC(=C1OCC(=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)C)O
InChI
InChI=1S/C37H48N4O6/c1-24(2)34(41-17-11-16-38-37(41)46)36(45)39-29(20-27-12-7-5-8-13-27)22-32(43)31(21-28-14-9-6-10-15-28)40-33(44)23-47-35-25(3)18-30(42)19-26(35)4/h5-10,12-15,18-19,24,29,31-32,34,42-43H,11,16-17,20-23H2,1-4H3,(H,38,46)(H,39,45)(H,40,44)/t29-,31-,32-,34-/m0/s1
InChIKey
VPEYYVJRGQGLCF-JKAXMSHYSA-N
Compound name
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.35736 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.