CID 16078227

Chembl415592

Structural Information

Molecular Formula
C31H33F2N3O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CC2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CN(C(=O)O4)C5=CC(=C(C=C5)F)F)O
InChI
InChI=1S/C31H33F2N3O7S/c1-42-23-10-12-24(13-11-23)44(40,41)35(17-21-7-8-21)18-28(37)27(15-20-5-3-2-4-6-20)34-30(38)29-19-36(31(39)43-29)22-9-14-25(32)26(33)16-22/h2-6,9-14,16,21,27-29,37H,7-8,15,17-19H2,1H3,(H,34,38)/t27-,28+,29-/m0/s1
InChIKey
PUSRVEPTERUAIU-NHKHRBQYSA-N
Compound name
(5S)-N-[(2S,3R)-4-[cyclopropylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

629.20074 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.20802 228.3
[M+Na]+ 652.18996 230.2
[M-H]- 628.19346 239.3
[M+NH4]+ 647.23456 223.1
[M+K]+ 668.16390 227.1
[M+H-H2O]+ 612.19800 218.1
[M+HCOO]- 674.19894 237.7
[M+CH3COO]- 688.21459 265.7
[M+Na-2H]- 650.17541 224.7
[M]+ 629.20019 233.4
[M]- 629.20129 233.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.