CID 474333

Chembl122936

Structural Information

Molecular Formula
C29H40N2O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)O[C@H]4CCOC4)O
InChI
InChI=1S/C29H40N2O7S/c1-36-26-11-13-28(14-12-26)39(34,35)31(19-24-9-5-6-10-24)21-25(32)20-30(17-15-23-7-3-2-4-8-23)29(33)38-27-16-18-37-22-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27-/m0/s1
InChIKey
BYJMJBMIZZFJIU-BDYUSTAISA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2556 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.26288 232.6
[M+Na]+ 583.24482 229.2
[M-H]- 559.24832 244.8
[M+NH4]+ 578.28942 237.6
[M+K]+ 599.21876 230.1
[M+H-H2O]+ 543.25286 224.3
[M+HCOO]- 605.25380 244.7
[M+CH3COO]- 619.26945 251.3
[M+Na-2H]- 581.23027 227.9
[M]+ 560.25505 236.3
[M]- 560.25615 236.3
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.