CID 477522

Palinavir deriv. 15

Structural Information

Molecular Formula
C34H44N4O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)OCC4=CC=NC=C4)O
InChI
InChI=1S/C34H44N4O5/c1-23-27(11-8-12-30(23)39)32(41)36-28(19-24-9-6-5-7-10-24)31(40)21-38-18-15-26(43-22-25-13-16-35-17-14-25)20-29(38)33(42)37-34(2,3)4/h5-14,16-17,26,28-29,31,39-40H,15,18-22H2,1-4H3,(H,36,41)(H,37,42)/t26-,28+,29+,31-/m1/s1
InChIKey
NKGCIFOXPWDDMH-BTURHGITSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.3312 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33848 241.5
[M+Na]+ 611.32042 238.0
[M-H]- 587.32392 246.5
[M+NH4]+ 606.36502 238.1
[M+K]+ 627.29436 234.3
[M+H-H2O]+ 571.32846 228.7
[M+HCOO]- 633.32940 249.2
[M+CH3COO]- 647.34505 261.1
[M+Na-2H]- 609.30587 237.3
[M]+ 588.33065 237.8
[M]- 588.33175 237.8
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.