CID 508296

Benzyl n-[(1s,2r)-1-benzyl-3-[(4-fluorophenyl)sulfonyl-isopentyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C29H35FN2O5S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C29H35FN2O5S/c1-22(2)17-18-32(38(35,36)26-15-13-25(30)14-16-26)20-28(33)27(19-23-9-5-3-6-10-23)31-29(34)37-21-24-11-7-4-8-12-24/h3-16,22,27-28,33H,17-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1
InChIKey
ZYJKRBCAFSIMKV-WUFINQPMSA-N
Compound name
benzyl N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2251 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.23238 229.4
[M+Na]+ 565.21432 228.3
[M-H]- 541.21782 235.2
[M+NH4]+ 560.25892 232.4
[M+K]+ 581.18826 224.7
[M+H-H2O]+ 525.22236 217.5
[M+HCOO]- 587.22330 240.6
[M+CH3COO]- 601.23895 250.8
[M+Na-2H]- 563.19977 226.7
[M]+ 542.22455 232.2
[M]- 542.22565 232.2
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.