CID 468386

[2r-(2r*,3s*,6s*)]-n-t-butyl-2-(2-hydroxy-3-phenylmethyl-4-aza-5-oxo-6-(2-amino-2- oxoethyl)-6-(n-phenylmethoxycarbonylamino)hexyl)benzamide

Structural Information

Molecular Formula
C33H40N4O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C33H40N4O6/c1-33(2,3)37-30(40)25-17-11-10-16-24(25)19-28(38)26(18-22-12-6-4-7-13-22)35-31(41)27(20-29(34)39)36-32(42)43-21-23-14-8-5-9-15-23/h4-17,26-28,38H,18-21H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t26-,27-,28+/m0/s1
InChIKey
AYTAYHZIRIZGQR-HZFUHODCSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.2948 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30208 240.8
[M+Na]+ 611.28402 235.4
[M-H]- 587.28752 246.0
[M+NH4]+ 606.32862 239.6
[M+K]+ 627.25796 235.0
[M+H-H2O]+ 571.29206 229.5
[M+HCOO]- 633.29300 255.2
[M+CH3COO]- 647.30865 266.2
[M+Na-2H]- 609.26947 236.3
[M]+ 588.29425 239.0
[M]- 588.29535 239.0
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.