CID 481973

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-[[4-[2-(2-pyridinyl)ethoxy]phenyl]methyl]propyl]carbamic acid, 2-hydroxy-1,1-dimethylethyl ester

Structural Information

Molecular Formula
C37H52N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCC3=CC=CC=N3)NC(=O)OC(C)(C)CO)O)O
InChI
InChI=1S/C37H52N4O8/c1-36(2,3)48-34(45)40-30(21-26-11-7-6-8-12-26)32(43)23-38-24-33(44)31(41-35(46)49-37(4,5)25-42)22-27-14-16-29(17-15-27)47-20-18-28-13-9-10-19-39-28/h6-17,19,30-33,38,42-44H,18,20-25H2,1-5H3,(H,40,45)(H,41,46)/t30-,31-,32+,33+/m0/s1
InChIKey
VYFCZBDJLNKELW-UYEZAFAQSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-pyridin-2-ylethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.37854 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38582 257.1
[M+Na]+ 703.36776 249.0
[M-H]- 679.37126 258.4
[M+NH4]+ 698.41236 250.2
[M+K]+ 719.34170 250.0
[M+H-H2O]+ 663.37580 245.4
[M+HCOO]- 725.37674 265.0
[M+CH3COO]- 739.39239 275.7
[M+Na-2H]- 701.35321 254.9
[M]+ 680.37799 259.2
[M]- 680.37909 259.2
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.