CID 16078207

Chembl219913

Structural Information

Molecular Formula
C30H35FN4O6S
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)N
InChI
InChI=1S/C30H35FN4O6S/c1-20(2)17-34(42(39,40)25-13-11-23(32)12-14-25)18-27(36)26(15-21-7-4-3-5-8-21)33-29(37)28-19-35(30(38)41-28)24-10-6-9-22(31)16-24/h3-14,16,20,26-28,36H,15,17-19,32H2,1-2H3,(H,33,37)/t26-,27+,28-/m0/s1
InChIKey
NEHGXHWAAYVUDY-IARZGTGTSA-N
Compound name
(5S)-N-[(2S,3R)-4-[(4-aminophenyl)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

4
Patents

598.22614 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.23342 239.0
[M+Na]+ 621.21536 238.1
[M-H]- 597.21886 248.0
[M+NH4]+ 616.25996 238.4
[M+K]+ 637.18930 236.4
[M+H-H2O]+ 581.22340 228.0
[M+HCOO]- 643.22434 248.0
[M+CH3COO]- 657.23999 264.8
[M+Na-2H]- 619.20081 234.2
[M]+ 598.22559 239.5
[M]- 598.22669 239.5
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