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
2
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 251.4
[M+Na]+ 667.34658 244.7
[M-H]- 643.35008 254.3
[M+NH4]+ 662.39118 244.4
[M+K]+ 683.32052 242.0
[M+H-H2O]+ 627.35462 238.7
[M+HCOO]- 689.35556 255.7
[M+CH3COO]- 703.37121 272.1
[M+Na-2H]- 665.33203 241.8
[M]+ 644.35681 246.6
[M]- 644.35791 246.6
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.