CID 481947

(4-phenyl-1h-imidazol-2-yl)methyl n-[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C36H45N5O6
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)OCC3=NC=C(N3)C4=CC=CC=C4)O)O
InChI
InChI=1S/C36H45N5O6/c1-36(2,3)47-35(45)41-29(20-26-15-9-5-10-16-26)32(43)23-37-22-31(42)28(19-25-13-7-4-8-14-25)40-34(44)46-24-33-38-21-30(39-33)27-17-11-6-12-18-27/h4-18,21,28-29,31-32,37,42-43H,19-20,22-24H2,1-3H3,(H,38,39)(H,40,44)(H,41,45)/t28-,29-,31+,32+/m0/s1
InChIKey
NAENUOLDNYSVLU-ARJWVLHZSA-N
Compound name
(5-phenyl-1H-imidazol-2-yl)methyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.337 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.34428 245.1
[M+Na]+ 666.32622 238.3
[M-H]- 642.32972 249.6
[M+NH4]+ 661.37082 239.8
[M+K]+ 682.30016 236.4
[M+H-H2O]+ 626.33426 233.1
[M+HCOO]- 688.33520 255.3
[M+CH3COO]- 702.35085 266.7
[M+Na-2H]- 664.31167 242.2
[M]+ 643.33645 243.6
[M]- 643.33755 243.6
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.