CID 482005

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

Structural Information

Molecular Formula
C32H49N3O6
SMILES
CC(C)(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)OC
InChI
InChI=1S/C32H49N3O6/c1-31(2,3)28(40-7)29(38)34-24(18-22-14-10-8-11-15-22)26(36)20-33-21-27(37)25(19-23-16-12-9-13-17-23)35-30(39)41-32(4,5)6/h8-17,24-28,33,36-37H,18-21H2,1-7H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,28?/m0/s1
InChIKey
SEEQRPXOFCTVNL-BKKVZXTCSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methoxy-3,3-dimethylbutanoyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

571.3621 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.36938 239.9
[M+Na]+ 594.35132 233.7
[M-H]- 570.35482 240.9
[M+NH4]+ 589.39592 240.2
[M+K]+ 610.32526 234.4
[M+H-H2O]+ 554.35936 230.5
[M+HCOO]- 616.36030 249.9
[M+CH3COO]- 630.37595 260.2
[M+Na-2H]- 592.33677 235.1
[M]+ 571.36155 240.8
[M]- 571.36265 240.8
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.