CID 16006128

Chembl375665

Structural Information

Molecular Formula
C32H36FN3O8S
SMILES
COC1=CC(=CC=C1)S(=O)(=O)N(C[C@@H]2CCCO2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CN(C(=O)O4)C5=CC(=CC=C5)F)O
InChI
InChI=1S/C32H36FN3O8S/c1-42-25-12-6-14-27(18-25)45(40,41)35(19-26-13-7-15-43-26)20-29(37)28(16-22-8-3-2-4-9-22)34-31(38)30-21-36(32(39)44-30)24-11-5-10-23(33)17-24/h2-6,8-12,14,17-18,26,28-30,37H,7,13,15-16,19-21H2,1H3,(H,34,38)/t26-,28-,29+,30-/m0/s1
InChIKey
YZANKHXQXBZCRU-OGAWYMSISA-N
Compound name
(5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.2207 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.22798 244.0
[M+Na]+ 664.20992 242.3
[M-H]- 640.21342 257.3
[M+NH4]+ 659.25452 242.3
[M+K]+ 680.18386 243.2
[M+H-H2O]+ 624.21796 234.8
[M+HCOO]- 686.21890 252.2
[M+CH3COO]- 700.23455 266.1
[M+Na-2H]- 662.19537 238.7
[M]+ 641.22015 246.6
[M]- 641.22125 246.6
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.