CID 507729

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

Structural Information

Molecular Formula
C28H35N3O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)NC3=CC=CC=C3
InChI
InChI=1S/C28H35N3O5S/c1-22(2)19-31(37(34,35)30-25-16-10-5-11-17-25)20-27(32)26(18-23-12-6-3-7-13-23)29-28(33)36-21-24-14-8-4-9-15-24/h3-17,22,26-27,30,32H,18-21H2,1-2H3,(H,29,33)/t26-,27+/m0/s1
InChIKey
UVICDLKXGVYSRD-RRPNLBNLSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(phenylsulfamoyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.22974 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.23702 224.0
[M+Na]+ 548.21896 221.4
[M-H]- 524.22246 230.8
[M+NH4]+ 543.26356 227.0
[M+K]+ 564.19290 218.7
[M+H-H2O]+ 508.22700 212.8
[M+HCOO]- 570.22794 237.5
[M+CH3COO]- 584.24359 249.5
[M+Na-2H]- 546.20441 224.0
[M]+ 525.22919 226.2
[M]- 525.23029 226.2
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.