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
2
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 253.2
[M+Na]+ 681.32592 247.3
[M-H]- 657.32942 256.5
[M+NH4]+ 676.37052 245.7
[M+K]+ 697.29986 245.2
[M+H-H2O]+ 641.33396 240.6
[M+HCOO]- 703.33490 257.8
[M+CH3COO]- 717.35055 275.4
[M+Na-2H]- 679.31137 243.2
[M]+ 658.33615 249.5
[M]- 658.33725 249.5
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.