CID 481944

[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-[(1h-imidazol-2-ylmethoxy)carbonyl]-l-valinamide

Structural Information

Molecular Formula
C35H50N6O7
SMILES
CC(C)[C@@H](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)NC(=O)OCC3=NC=CN3
InChI
InChI=1S/C35H50N6O7/c1-23(2)31(41-33(45)47-22-30-37-16-17-38-30)32(44)39-26(18-24-12-8-6-9-13-24)28(42)20-36-21-29(43)27(19-25-14-10-7-11-15-25)40-34(46)48-35(3,4)5/h6-17,23,26-29,31,36,42-43H,18-22H2,1-5H3,(H,37,38)(H,39,44)(H,40,46)(H,41,45)/t26-,27-,28-,29+,31-/m0/s1
InChIKey
VSDQXTJUQXILMF-IODDDSCESA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(1H-imidazol-2-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.3741 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.38138 250.7
[M+Na]+ 689.36332 240.9
[M-H]- 665.36682 251.9
[M+NH4]+ 684.40792 244.4
[M+K]+ 705.33726 242.7
[M+H-H2O]+ 649.37136 239.8
[M+HCOO]- 711.37230 259.0
[M+CH3COO]- 725.38795 275.1
[M+Na-2H]- 687.34877 269.0
[M]+ 666.37355 249.3
[M]- 666.37465 249.3
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.