CID 508329

Benzyl n-[2-[[(1s,2r)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]amino]-2-oxo-ethyl]-n-tert-butyl-carbamate

Structural Information

Molecular Formula
C35H47N3O6S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)CN(C(=O)OCC2=CC=CC=C2)C(C)(C)C)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C35H47N3O6S/c1-27(2)21-22-37(45(42,43)30-19-13-8-14-20-30)24-32(39)31(23-28-15-9-6-10-16-28)36-33(40)25-38(35(3,4)5)34(41)44-26-29-17-11-7-12-18-29/h6-20,27,31-32,39H,21-26H2,1-5H3,(H,36,40)/t31-,32+/m0/s1
InChIKey
MEPNLAUGTRSEAZ-AJQTZOPKSA-N
Compound name
benzyl N-[2-[[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-tert-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.31854 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.32582 252.0
[M+Na]+ 660.30776 246.4
[M-H]- 636.31126 259.1
[M+NH4]+ 655.35236 251.0
[M+K]+ 676.28170 246.1
[M+H-H2O]+ 620.31580 240.5
[M+HCOO]- 682.31674 261.6
[M+CH3COO]- 696.33239 273.0
[M+Na-2H]- 658.29321 249.7
[M]+ 637.31799 257.3
[M]- 637.31909 257.3
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.