CID 482012

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

Structural Information

Molecular Formula
C37H50N4O8
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)OCC(=O)C3=CC=CC=N3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C37H50N4O8/c1-36(2,3)48-34(45)40-29(20-25-12-8-7-9-13-25)31(42)22-38-23-32(43)30(41-35(46)49-37(4,5)6)21-26-15-17-27(18-16-26)47-24-33(44)28-14-10-11-19-39-28/h7-19,29-32,38,42-43H,20-24H2,1-6H3,(H,40,45)(H,41,46)/t29-,30-,31+,32+/m0/s1
InChIKey
JQJIMAWKLHMKPR-GASGPIRDSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-oxo-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

678.36285 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.37013 257.0
[M+Na]+ 701.35207 249.6
[M-H]- 677.35557 259.8
[M+NH4]+ 696.39667 250.8
[M+K]+ 717.32601 251.3
[M+H-H2O]+ 661.36011 245.4
[M+HCOO]- 723.36105 265.6
[M+CH3COO]- 737.37670 277.2
[M+Na-2H]- 699.33752 254.2
[M]+ 678.36230 259.6
[M]- 678.36340 259.6
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.