CID 482026

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

Structural Information

Molecular Formula
C37H51N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2OCC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C37H51N3O7/c1-36(2,3)46-34(43)39-29(21-26-15-9-7-10-16-26)31(41)23-38-24-32(42)30(40-35(44)47-37(4,5)6)22-28-19-13-14-20-33(28)45-25-27-17-11-8-12-18-27/h7-20,29-32,38,41-42H,21-25H2,1-6H3,(H,39,43)(H,40,44)/t29-,30-,31+,32+/m0/s1
InChIKey
NLBUDBKBYQDDAZ-GASGPIRDSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(2-phenylmethoxyphenyl)butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.3727 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.37998 255.5
[M+Na]+ 672.36192 248.5
[M-H]- 648.36542 259.2
[M+NH4]+ 667.40652 252.0
[M+K]+ 688.33586 249.0
[M+H-H2O]+ 632.36996 244.2
[M+HCOO]- 694.37090 265.8
[M+CH3COO]- 708.38655 272.4
[M+Na-2H]- 670.34737 252.2
[M]+ 649.37215 257.5
[M]- 649.37325 257.5
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.