CID 477521

Palinavir deriv. 13

Structural Information

Molecular Formula
C36H48N4O5
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)OCC4=CC=NC=C4)O
InChI
InChI=1S/C36H48N4O5/c1-25-10-9-11-26(2)34(25)45-24-33(42)38-30(20-27-12-7-6-8-13-27)32(41)22-40-19-16-29(44-23-28-14-17-37-18-15-28)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
YNTKPAFJCHPPOK-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-ylmethoxy)piperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.3625 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.36978 250.3
[M+Na]+ 639.35172 246.3
[M-H]- 615.35522 256.1
[M+NH4]+ 634.39632 246.3
[M+K]+ 655.32566 242.8
[M+H-H2O]+ 599.35976 236.6
[M+HCOO]- 661.36070 258.6
[M+CH3COO]- 675.37635 268.5
[M+Na-2H]- 637.33717 245.5
[M]+ 616.36195 248.8
[M]- 616.36305 248.8
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.