CID 481851

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

Structural Information

Molecular Formula
C36H57N5O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)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)N
InChI
InChI=1S/C36H57N5O6/c1-23(2)18-27(37)33(44)41-32(24(3)4)34(45)39-28(19-25-14-10-8-11-15-25)30(42)21-38-22-31(43)29(20-26-16-12-9-13-17-26)40-35(46)47-36(5,6)7/h8-17,23-24,27-32,38,42-43H,18-22,37H2,1-7H3,(H,39,45)(H,40,46)(H,41,44)/t27-,28-,29-,30+,31+,32-/m0/s1
InChIKey
QUFRKNSOMNRXLQ-IRTCKRRLSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.4309 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.43818 261.1
[M+Na]+ 678.42012 244.9
[M-H]- 654.42362 241.2
[M+NH4]+ 673.46472 237.5
[M+K]+ 694.39406 253.7
[M+H-H2O]+ 638.42816 251.0
[M+HCOO]- 700.42910 212.8
[M+CH3COO]- 714.44475 283.9
[M+Na-2H]- 676.40557 249.4
[M]+ 655.43035 217.2
[M]- 655.43145 217.2
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.