CID 169502266

Lopinavir m9/m10 metabolite(s)

Structural Information

Molecular Formula
C37H46N4O7
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(=O)NC4=O)O
InChI
InChI=1S/C37H46N4O7/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/h5-16,23,28,30-31,34,42-43H,17-22H2,1-4H3,(H,38,46)(H,39,45)(H,40,44,47)/t28-,30-,31-,34-/m0/s1
InChIKey
ZGHFCIGEJWNTJZ-JSRYUEOTSA-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-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.3367 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.34398 254.5
[M+Na]+ 681.32592 259.9
[M+NH4]+ 676.37052 253.5
[M+K]+ 697.29986 258.0
[M-H]- 657.32942 256.8
[M+Na-2H]- 679.31137 256.6
[M]+ 658.33615 255.0
[M]- 658.33725 255.0
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.