CID 16078217

Chembl266949

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(=CC=C3)F)O)S(=O)(=O)C4=CC(=C(C=C4)OC)F
InChI
InChI=1S/C31H35F2N3O7S/c1-20(2)17-35(44(40,41)24-12-13-28(42-3)25(33)16-24)18-27(37)26(14-21-8-5-4-6-9-21)34-30(38)29-19-36(31(39)43-29)23-11-7-10-22(32)15-23/h4-13,15-16,20,26-27,29,37H,14,17-19H2,1-3H3,(H,34,38)/t26-,27+,29-/m0/s1
InChIKey
ZNYKWJFUQGHVRX-GKRYNVPLSA-N
Compound name
(5S)-N-[(2S,3R)-4-[(3-fluoro-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
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