CID 477523

Palinavir deriv. 17

Structural Information

Molecular Formula
C36H48N4O4S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)SCC4=CC=NC=C4)O
InChI
InChI=1S/C36H48N4O4S/c1-25-10-9-11-26(2)34(25)44-23-33(42)38-30(20-27-12-7-6-8-13-27)32(41)22-40-19-16-29(45-24-28-14-17-37-18-15-28)21-31(40)35(43)39-36(3,4)5/h6-15,17-18,29-32,41H,16,19-24H2,1-5H3,(H,38,42)(H,39,43)/t29-,30+,31+,32-/m1/s1
InChIKey
FIWNNAIJMGZTNA-OKDNLZPVSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.3396 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.34688 251.2
[M+Na]+ 655.32882 247.4
[M-H]- 631.33232 256.5
[M+NH4]+ 650.37342 247.4
[M+K]+ 671.30276 242.1
[M+H-H2O]+ 615.33686 238.6
[M+HCOO]- 677.33780 254.9
[M+CH3COO]- 691.35345 269.2
[M+Na-2H]- 653.31427 245.9
[M]+ 632.33905 250.8
[M]- 632.34015 250.8
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.