CID 481271

[(3s)-tetrahydrofuran-3-yl] n-[(3s)-3-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butyl]-n-phenethyl-carbamate

Structural Information

Molecular Formula
C28H40N2O7S
SMILES
CC(C)CN(C[C@H](CCN(CCC1=CC=CC=C1)C(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C28H40N2O7S/c1-22(2)19-30(38(33,34)27-11-9-25(35-3)10-12-27)20-24(31)14-17-29(16-13-23-7-5-4-6-8-23)28(32)37-26-15-18-36-21-26/h4-12,22,24,26,31H,13-21H2,1-3H3/t24-,26-/m0/s1
InChIKey
DLGKLEWBISOTJV-AHWVRZQESA-N
Compound name
[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-N-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2556 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.26288 233.1
[M+Na]+ 571.24482 230.5
[M-H]- 547.24832 242.3
[M+NH4]+ 566.28942 237.1
[M+K]+ 587.21876 231.5
[M+H-H2O]+ 531.25286 223.5
[M+HCOO]- 593.25380 245.0
[M+CH3COO]- 607.26945 252.6
[M+Na-2H]- 569.23027 229.2
[M]+ 548.25505 240.0
[M]- 548.25615 240.0
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.