CID 169502065

Lopinavir m11/m15 metabolite(s)

Structural Information

Molecular Formula
C37H48N4O7
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(NC4=O)O)O
InChI
InChI=1S/C37H48N4O7/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/h5-16,23,28,30-32,34,42-44H,17-22H2,1-4H3,(H,38,46)(H,39,45)(H,40,47)/t28-,30-,31-,32?,34-/m0/s1
InChIKey
PQSGHRZBRPKBKB-BAPJCKSUSA-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-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.3523 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.35958 256.4
[M+Na]+ 683.34152 261.1
[M+NH4]+ 678.38612 255.3
[M+K]+ 699.31546 259.6
[M-H]- 659.34502 258.5
[M+Na-2H]- 681.32697 257.8
[M]+ 660.35175 256.7
[M]- 660.35285 256.7
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.