CID 486506

Lopinavir metabolite m-1

Structural Information

Molecular Formula
C37H46N4O6
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCC(=O)NC4=O)O
InChI
InChI=1S/C37H46N4O6/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/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)/t29-,30-,31-,34-/m0/s1
InChIKey
PSUMJBRVYHIASB-MEROQGEASA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

642.34174 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.34902 251.4
[M+Na]+ 665.33096 245.5
[M-H]- 641.33446 255.7
[M+NH4]+ 660.37556 245.1
[M+K]+ 681.30490 242.6
[M+H-H2O]+ 625.33900 238.4
[M+HCOO]- 687.33994 257.3
[M+CH3COO]- 701.35559 273.3
[M+Na-2H]- 663.31641 242.1
[M]+ 642.34119 247.7
[M]- 642.34229 247.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.