CID 458345

[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-[4-(2-morpholino-2-oxo-ethoxy)phenyl]butyl]amino]-2-hydroxy-propyl] n-tert-butylcarbamate

Structural Information

Molecular Formula
C36H54N4O9
SMILES
CC(C)(C)NC(=O)O[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCC(=O)N3CCOCC3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C36H54N4O9/c1-35(2,3)39-34(45)48-31(21-25-10-8-7-9-11-25)30(42)23-37-22-29(41)28(38-33(44)49-36(4,5)6)20-26-12-14-27(15-13-26)47-24-32(43)40-16-18-46-19-17-40/h7-15,28-31,37,41-42H,16-24H2,1-6H3,(H,38,44)(H,39,45)/t28-,29+,30+,31-/m0/s1
InChIKey
IAYPKOZXQXDUMT-KQFVITFDSA-N
Compound name
[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl] N-tert-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3891 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.39638 257.2
[M+Na]+ 709.37832 247.7
[M-H]- 685.38182 259.6
[M+NH4]+ 704.42292 249.3
[M+K]+ 725.35226 251.6
[M+H-H2O]+ 669.38636 246.2
[M+HCOO]- 731.38730 261.5
[M+CH3COO]- 745.40295 278.4
[M+Na-2H]- 707.36377 253.4
[M]+ 686.38855 257.6
[M]- 686.38965 257.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.