CID 471387

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

Structural Information

Molecular Formula
C37H47N5O7
SMILES
C[C@@H](C(=O)NC(C)(C)C)N(CCC1=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/C37H47N5O7/c1-25(33(45)41-37(2,3)4)42(21-20-26-14-8-5-9-15-26)35(47)32(44)29(22-27-16-10-6-11-17-27)39-34(46)30(23-31(38)43)40-36(48)49-24-28-18-12-7-13-19-28/h5-19,25,29-30,32,44H,20-24H2,1-4H3,(H2,38,43)(H,39,46)(H,40,48)(H,41,45)/t25-,29-,30-,32-/m0/s1
InChIKey
JXSBPVNBWAMBRL-SDEBYOROSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-(2-phenylethyl)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

673.34753 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.35481 258.2
[M+Na]+ 696.33675 249.0
[M-H]- 672.34025 263.6
[M+NH4]+ 691.38135 253.3
[M+K]+ 712.31069 252.1
[M+H-H2O]+ 656.34479 246.4
[M+HCOO]- 718.34573 271.2
[M+CH3COO]- 732.36138 286.1
[M+Na-2H]- 694.32220 251.5
[M]+ 673.34698 257.2
[M]- 673.34808 257.2
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.