CID 481988

[1s-[1r*,2s*(2s*,3r*)]]-[1-[[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-hydroxy-2-methylpropyl]carbamic acid, phenylmethyl ester

Structural Information

Molecular Formula
C38H52N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)(C)O)NC(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C38H52N4O8/c1-37(2,3)50-36(47)41-30(22-27-17-11-7-12-18-27)32(44)24-39-23-31(43)29(21-26-15-9-6-10-16-26)40-34(45)33(38(4,5)48)42-35(46)49-25-28-19-13-8-14-20-28/h6-20,29-33,39,43-44,48H,21-25H2,1-5H3,(H,40,45)(H,41,47)(H,42,46)/t29-,30-,31+,32+,33?/m0/s1
InChIKey
JKDHJHITTYCOQF-LUPTZNFISA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.37854 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.38582 257.2
[M+Na]+ 715.36776 246.9
[M-H]- 691.37126 259.0
[M+NH4]+ 710.41236 250.4
[M+K]+ 731.34170 249.6
[M+H-H2O]+ 675.37580 246.3
[M+HCOO]- 737.37674 265.4
[M+CH3COO]- 751.39239 280.5
[M+Na-2H]- 713.35321 279.7
[M]+ 692.37799 256.2
[M]- 692.37909 256.2
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.