CID 481859

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

Structural Information

Molecular Formula
C38H53N3O6
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)OCC3=CC=CC=C3
InChI
InChI=1S/C38H53N3O6/c1-37(2,3)34(46-26-29-20-14-9-15-21-29)35(44)40-30(22-27-16-10-7-11-17-27)32(42)24-39-25-33(43)31(23-28-18-12-8-13-19-28)41-36(45)47-38(4,5)6/h7-21,30-34,39,42-43H,22-26H2,1-6H3,(H,40,44)(H,41,45)/t30-,31-,32+,33+,34?/m0/s1
InChIKey
PRUZSBRYJVUOEB-UVCKBNAOSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.39343 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.40071 255.5
[M+Na]+ 670.38265 247.3
[M-H]- 646.38615 258.7
[M+NH4]+ 665.42725 251.8
[M+K]+ 686.35659 247.3
[M+H-H2O]+ 630.39069 244.5
[M+HCOO]- 692.39163 264.5
[M+CH3COO]- 706.40728 273.0
[M+Na-2H]- 668.36810 251.1
[M]+ 647.39288 255.6
[M]- 647.39398 255.6
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.