CID 507732

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

Structural Information

Molecular Formula
C29H37N3O5S
SMILES
CC(C)(C)NS(=O)(=O)N(CC1=CC=CC=C1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C29H37N3O5S/c1-29(2,3)31-38(35,36)32(20-24-15-9-5-10-16-24)21-27(33)26(19-23-13-7-4-8-14-23)30-28(34)37-22-25-17-11-6-12-18-25/h4-18,26-27,31,33H,19-22H2,1-3H3,(H,30,34)/t26-,27+/m0/s1
InChIKey
IJMSNJYCCZICCI-RRPNLBNLSA-N
Compound name
benzyl N-[(2S,3R)-4-[benzyl(tert-butylsulfamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2454 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.25268 227.3
[M+Na]+ 562.23462 225.0
[M-H]- 538.23812 234.2
[M+NH4]+ 557.27922 230.1
[M+K]+ 578.20856 222.3
[M+H-H2O]+ 522.24266 216.4
[M+HCOO]- 584.24360 240.1
[M+CH3COO]- 598.25925 251.2
[M+Na-2H]- 560.22007 229.4
[M]+ 539.24485 229.9
[M]- 539.24595 229.9
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.