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
2
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 253.2
[M+Na]+ 683.34152 246.6
[M-H]- 659.34502 255.3
[M+NH4]+ 678.38612 245.1
[M+K]+ 699.31546 244.6
[M+H-H2O]+ 643.34956 240.9
[M+HCOO]- 705.35050 256.2
[M+CH3COO]- 719.36615 274.2
[M+Na-2H]- 681.32697 243.0
[M]+ 660.35175 248.6
[M]- 660.35285 248.6
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.