CID 477526

Palinavir deriv. 20

Structural Information

Molecular Formula
C36H49N5O4S
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)SC4=NC(=NC(=C4)C)C)O
InChI
InChI=1S/C36H49N5O4S/c1-23-12-11-13-24(2)34(23)45-22-32(43)39-29(19-27-14-9-8-10-15-27)31(42)21-41-17-16-28(20-30(41)35(44)40-36(5,6)7)46-33-18-25(3)37-26(4)38-33/h8-15,18,28-31,42H,16-17,19-22H2,1-7H3,(H,39,43)(H,40,44)/t28-,29+,30+,31-/m1/s1
InChIKey
FDYJWNQORWMJFP-QNRWOPMTSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-4-(2,6-dimethylpyrimidin-4-yl)sulfanylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.3505 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.35778 255.8
[M+Na]+ 670.33972 253.7
[M-H]- 646.34322 260.8
[M+NH4]+ 665.38432 250.7
[M+K]+ 686.31366 248.2
[M+H-H2O]+ 630.34776 243.2
[M+HCOO]- 692.34870 258.2
[M+CH3COO]- 706.36435 274.4
[M+Na-2H]- 668.32517 249.5
[M]+ 647.34995 256.8
[M]- 647.35105 256.8
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.