CID 449129

Diol-based hiv-1 protease inhibitor 4

Structural Information

Molecular Formula
C40H44N2O6
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CCC3=CC=CC=C3)[C@H]([C@@H]([C@@H](CCC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O)O)O
InChI
InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1
InChIKey
GQKBYZPVKVXMJL-LAFNQVRVSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

648.31995 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.32723 246.0
[M+Na]+ 671.30917 239.8
[M-H]- 647.31267 253.0
[M+NH4]+ 666.35377 246.3
[M+K]+ 687.28311 236.6
[M+H-H2O]+ 631.31721 237.5
[M+HCOO]- 693.31815 253.1
[M+CH3COO]- 707.33380 267.7
[M+Na-2H]- 669.29462 237.2
[M]+ 648.31940 241.5
[M]- 648.32050 241.5
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

patents stripe