CID 75213007

Lopinavir metabolite m-3/m-4

Structural Information

Molecular Formula
C37H48N4O6
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCC(NC4=O)O)O
InChI
InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)
InChIKey
HECSHMHYHYDFLR-UHFFFAOYSA-N
Compound name
N-[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

23
Patents

644.35736 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.364636 251.4
[M+Na]+ 667.346578 244.7
[M-H]- 643.350084 254.3
[M+NH4]+ 662.391183 244.4
[M+K]+ 683.320518 242.0
[M+H-H2O]+ 627.354620 238.7
[M+HCOO]- 689.355561 255.7
[M+CH3COO]- 703.371211 272.1
[M+Na-2H]- 665.332026 241.8
[M]+ 644.35681142 246.6
[M]- 644.35790858 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.