CID 455882

Cbz-thr imid hoet isostere

Structural Information

Molecular Formula
C36H44N4O5
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C3=NC=C(N3)C(C)C)O)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C36H44N4O5/c1-24(2)31-22-37-34(38-31)29(19-26-13-7-4-8-14-26)21-32(42)30(20-27-15-9-5-10-16-27)39-35(43)33(25(3)41)40-36(44)45-23-28-17-11-6-12-18-28/h4-18,22,24-25,29-30,32-33,41-42H,19-21,23H2,1-3H3,(H,37,38)(H,39,43)(H,40,44)/t25-,29-,30+,32+,33+/m1/s1
InChIKey
VMCFMBZLIOSMCO-YLXTWAGZSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3312 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.33848 243.6
[M+Na]+ 635.32042 237.0
[M-H]- 611.32392 247.8
[M+NH4]+ 630.36502 239.5
[M+K]+ 651.29436 234.1
[M+H-H2O]+ 595.32846 231.6
[M+HCOO]- 657.32940 252.2
[M+CH3COO]- 671.34505 261.7
[M+Na-2H]- 633.30587 235.4
[M]+ 612.33065 240.9
[M]- 612.33175 240.9
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.