CID 488081

Benzyl (3s)-4-[[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate

Structural Information

Molecular Formula
C34H38F3N3O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)OCC3=CC=CC=C3)NC(=O)C(F)(F)F)O
InChI
InChI=1S/C34H38F3N3O6/c1-33(2,3)40-30(43)25-17-11-10-16-24(25)19-28(41)26(18-22-12-6-4-7-13-22)38-31(44)27(39-32(45)34(35,36)37)20-29(42)46-21-23-14-8-5-9-15-23/h4-17,26-28,41H,18-21H2,1-3H3,(H,38,44)(H,39,45)(H,40,43)/t26-,27-,28+/m0/s1
InChIKey
KLGDYDZIMNAGPE-HZFUHODCSA-N
Compound name
benzyl (3S)-4-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.27124 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.27852 248.2
[M+Na]+ 664.26046 244.0
[M-H]- 640.26396 249.9
[M+NH4]+ 659.30506 245.5
[M+K]+ 680.23440 242.6
[M+H-H2O]+ 624.26850 234.9
[M+HCOO]- 686.26944 257.2
[M+CH3COO]- 700.28509 270.8
[M+Na-2H]- 662.24591 243.4
[M]+ 641.27069 244.6
[M]- 641.27179 244.6
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.