CID 507736

Benzyl n-[(1s,2r)-1-benzyl-3-[2-benzyloxyethylsulfamoyl(isobutyl)amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C31H41N3O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)NCCOCC3=CC=CC=C3
InChI
InChI=1S/C31H41N3O6S/c1-25(2)21-34(41(37,38)32-18-19-39-23-27-14-8-4-9-15-27)22-30(35)29(20-26-12-6-3-7-13-26)33-31(36)40-24-28-16-10-5-11-17-28/h3-17,25,29-30,32,35H,18-24H2,1-2H3,(H,33,36)/t29-,30+/m0/s1
InChIKey
HPQVNQSYSVUETE-XZWHSSHBSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylmethoxyethylsulfamoyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.2716 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.27888 238.2
[M+Na]+ 606.26082 233.8
[M-H]- 582.26432 244.3
[M+NH4]+ 601.30542 238.7
[M+K]+ 622.23476 231.5
[M+H-H2O]+ 566.26886 226.2
[M+HCOO]- 628.26980 250.9
[M+CH3COO]- 642.28545 259.9
[M+Na-2H]- 604.24627 237.4
[M]+ 583.27105 242.6
[M]- 583.27215 242.6
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.