CID 16078213

Chembl220077

Structural Information

Molecular Formula
C31H33F2N3O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CN(C(=O)O2)C3=CC(=C(C=C3)F)F)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C31H33F2N3O8S/c1-19(2)15-35(45(40,41)22-9-11-27-28(14-22)43-18-42-27)16-26(37)25(12-20-6-4-3-5-7-20)34-30(38)29-17-36(31(39)44-29)21-8-10-23(32)24(33)13-21/h3-11,13-14,19,25-26,29,37H,12,15-18H2,1-2H3,(H,34,38)/t25-,26+,29-/m0/s1
InChIKey
NMHTYOAWRSWRPT-HFASVGIHSA-N
Compound name
(5S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-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

5
Patents

645.1956 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.20288 247.5
[M+Na]+ 668.18482 248.0
[M-H]- 644.18832 258.5
[M+NH4]+ 663.22942 245.9
[M+K]+ 684.15876 249.8
[M+H-H2O]+ 628.19286 239.2
[M+HCOO]- 690.19380 252.8
[M+CH3COO]- 704.20945 270.0
[M+Na-2H]- 666.17027 242.2
[M]+ 645.19505 252.0
[M]- 645.19615 252.0
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

patents stripe