CID 6475152

Benzyl n-[(1s)-3-amino-1-[[(1s,2s)-1-benzyl-3-[[2-(tert-butylamino)-2-oxo-ethyl]-[(e)-cinnamyl]amino]-2-hydroxy-3-oxo-propyl]carbamoyl]-3-oxo-propyl]carbamate

Structural Information

Molecular Formula
C37H45N5O7
SMILES
CC(C)(C)NC(=O)CN(C/C=C/C1=CC=CC=C1)C(=O)[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/C37H45N5O7/c1-37(2,3)41-32(44)24-42(21-13-20-26-14-7-4-8-15-26)35(47)33(45)29(22-27-16-9-5-10-17-27)39-34(46)30(23-31(38)43)40-36(48)49-25-28-18-11-6-12-19-28/h4-20,29-30,33,45H,21-25H2,1-3H3,(H2,38,43)(H,39,46)(H,40,48)(H,41,44)/b20-13+/t29-,30-,33-/m0/s1
InChIKey
FWCKHUVTXGLLJD-VFAUAELUSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[[2-(tert-butylamino)-2-oxoethyl]-[(E)-3-phenylprop-2-enyl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

671.3319 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.33918 258.2
[M+Na]+ 694.32112 249.6
[M-H]- 670.32462 263.6
[M+NH4]+ 689.36572 253.4
[M+K]+ 710.29506 251.2
[M+H-H2O]+ 654.32916 246.1
[M+HCOO]- 716.33010 272.4
[M+CH3COO]- 730.34575 284.2
[M+Na-2H]- 692.30657 252.5
[M]+ 671.33135 257.0
[M]- 671.33245 257.0
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.