CID 481953

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

Structural Information

Molecular Formula
C32H50N4O6
SMILES
CC(C)[C@@H](CN[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)CO
InChI
InChI=1S/C32H50N4O6/c1-22(2)27(35-30(40)21-37)18-34-25(16-23-12-8-6-9-13-23)28(38)19-33-20-29(39)26(17-24-14-10-7-11-15-24)36-31(41)42-32(3,4)5/h6-15,22,25-29,33-34,37-39H,16-21H2,1-5H3,(H,35,40)(H,36,41)/t25-,26-,27+,28+,29+/m0/s1
InChIKey
ZHYAILOQMNZHSZ-MUPNWXRXSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.37305 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.38033 243.4
[M+Na]+ 609.36227 235.1
[M-H]- 585.36577 242.6
[M+NH4]+ 604.40687 241.7
[M+K]+ 625.33621 235.7
[M+H-H2O]+ 569.37031 233.2
[M+HCOO]- 631.37125 253.4
[M+CH3COO]- 645.38690 264.8
[M+Na-2H]- 607.34772 236.2
[M]+ 586.37250 241.6
[M]- 586.37360 241.6
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.