CID 475228

{(s)-[acetyl-((s)-1-tert-butylcarbamoyl-2-phenyl-ethyl)-amino]-benzyl-hydroxybutyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C31H45N3O5
SMILES
CC(=O)N(CCC([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)[C@@H](CC2=CC=CC=C2)C(=O)NC(C)(C)C
InChI
InChI=1S/C31H45N3O5/c1-22(35)34(26(28(37)33-30(2,3)4)21-24-16-12-9-13-17-24)19-18-27(36)25(20-23-14-10-8-11-15-23)32-29(38)39-31(5,6)7/h8-17,25-27,36H,18-21H2,1-7H3,(H,32,38)(H,33,37)/t25-,26-,27?/m0/s1
InChIKey
YDYQNZPGPYAWRP-TXIPYEPDSA-N
Compound name
tert-butyl N-[(2S)-5-[acetyl-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.33594 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.34322 233.8
[M+Na]+ 562.32516 229.6
[M-H]- 538.32866 237.8
[M+NH4]+ 557.36976 236.9
[M+K]+ 578.29910 230.1
[M+H-H2O]+ 522.33320 224.3
[M+HCOO]- 584.33414 247.1
[M+CH3COO]- 598.34979 258.0
[M+Na-2H]- 560.31061 229.8
[M]+ 539.33539 235.9
[M]- 539.33649 235.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.