CID 482038

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

Structural Information

Molecular Formula
C32H49N3O6
SMILES
CCC1=CC=CC=C1C[C@@H]([C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H49N3O6/c1-8-23-16-12-13-17-24(23)19-26(35-30(39)41-32(5,6)7)28(37)21-33-20-27(36)25(18-22-14-10-9-11-15-22)34-29(38)40-31(2,3)4/h9-17,25-28,33,36-37H,8,18-21H2,1-7H3,(H,34,38)(H,35,39)/t25-,26-,27+,28+/m0/s1
InChIKey
SKECFLYSDXHRLW-YVHASNINSA-N
Compound name
tert-butyl N-[(2S,3R)-1-(2-ethylphenyl)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.3621 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.36938 241.5
[M+Na]+ 594.35132 236.4
[M-H]- 570.35482 242.8
[M+NH4]+ 589.39592 242.2
[M+K]+ 610.32526 236.5
[M+H-H2O]+ 554.35936 232.0
[M+HCOO]- 616.36030 252.3
[M+CH3COO]- 630.37595 260.1
[M+Na-2H]- 592.33677 236.9
[M]+ 571.36155 243.2
[M]- 571.36265 243.2
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.