CID 16078203

Chembl384437

Structural Information

Molecular Formula
C31H35F2N3O7S
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=CC=C(C=C4)OC
InChI
InChI=1S/C31H35F2N3O7S/c1-20(2)17-35(44(40,41)24-12-10-23(42-3)11-13-24)18-28(37)27(15-21-7-5-4-6-8-21)34-30(38)29-19-36(31(39)43-29)22-9-14-25(32)26(33)16-22/h4-14,16,20,27-29,37H,15,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/m0/s1
InChIKey
LAEBWIYUPGQNFS-NHKHRBQYSA-N
Compound name
(5S)-3-(3,4-difluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

631.2164 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.22368 245.8
[M+Na]+ 654.20562 245.8
[M-H]- 630.20912 254.1
[M+NH4]+ 649.25022 244.4
[M+K]+ 670.17956 244.5
[M+H-H2O]+ 614.21366 233.9
[M+HCOO]- 676.21460 253.1
[M+CH3COO]- 690.23025 268.4
[M+Na-2H]- 652.19107 239.6
[M]+ 631.21585 249.0
[M]- 631.21695 249.0
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