CID 482044

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-[4-[2-(3-oxo-4-morpholinyl)ethoxy]phenyl]butyl]amino]-2-hydroxy-1-(phenylmethyl)propyl] carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C36H54N4O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCN3CCOCC3=O)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C36H54N4O9/c1-35(2,3)48-33(44)38-28(20-25-10-8-7-9-11-25)30(41)22-37-23-31(42)29(39-34(45)49-36(4,5)6)21-26-12-14-27(15-13-26)47-19-17-40-16-18-46-24-32(40)43/h7-15,28-31,37,41-42H,16-24H2,1-6H3,(H,38,44)(H,39,45)/t28-,29-,30+,31+/m0/s1
InChIKey
HHNBLXMEIBNLJO-SYQUUIDJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[2-(3-oxomorpholin-4-yl)ethoxy]phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
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 259.1
[M+Na]+ 709.37832 250.5
[M-H]- 685.38182 261.7
[M+NH4]+ 704.42292 251.4
[M+K]+ 725.35226 253.7
[M+H-H2O]+ 669.38636 247.7
[M+HCOO]- 731.38730 264.1
[M+CH3COO]- 745.40295 279.6
[M+Na-2H]- 707.36377 255.5
[M]+ 686.38855 260.5
[M]- 686.38965 260.5
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.