CID 481982

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

Structural Information

Molecular Formula
C30H42F3N3O6
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)(CC(F)(F)F)O)O)O
InChI
InChI=1S/C30H42F3N3O6/c1-28(2,3)42-27(40)36-23(16-21-13-9-6-10-14-21)25(38)18-34-17-24(37)22(15-20-11-7-5-8-12-20)35-26(39)29(4,41)19-30(31,32)33/h5-14,22-25,34,37-38,41H,15-19H2,1-4H3,(H,35,39)(H,36,40)/t22-,23-,24+,25+,29?/m0/s1
InChIKey
OUTXEQKDZPXJQZ-IBMCGKJBSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(4,4,4-trifluoro-2-hydroxy-2-methylbutanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.30255 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.30983 235.8
[M+Na]+ 620.29177 230.8
[M-H]- 596.29527 231.9
[M+NH4]+ 615.33637 210.5
[M+K]+ 636.26571 230.1
[M+H-H2O]+ 580.29981 224.7
[M+HCOO]- 642.30075 241.3
[M+CH3COO]- 656.31640 259.6
[M+Na-2H]- 618.27722 232.8
[M]+ 597.30200 230.8
[M]- 597.30310 230.8
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.