CID 482008

[1s-[1r*,2s*(2s*,3r*)]]-[2-[[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)-propyl]amino]-2-oxo-1-(trifluoromethyl)ethyl]carbamic acid, phenylmethyl ester

Structural Information

Molecular Formula
C36H45F3N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(F)(F)F)NC(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C36H45F3N4O7/c1-35(2,3)50-34(48)42-28(20-25-15-9-5-10-16-25)30(45)22-40-21-29(44)27(19-24-13-7-4-8-14-24)41-32(46)31(36(37,38)39)43-33(47)49-23-26-17-11-6-12-18-26/h4-18,27-31,40,44-45H,19-23H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t27-,28-,29+,30+,31?/m0/s1
InChIKey
LXHYTGJFQYJCHP-MBXXNPDPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[[3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.32404 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.33132 256.9
[M+Na]+ 725.31326 248.9
[M-H]- 701.31676 256.5
[M+NH4]+ 720.35786 250.5
[M+K]+ 741.28720 249.7
[M+H-H2O]+ 685.32130 243.5
[M+HCOO]- 747.32224 264.1
[M+CH3COO]- 761.33789 281.1
[M+Na-2H]- 723.29871 252.4
[M]+ 702.32349 252.6
[M]- 702.32459 252.6
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.