CID 16078229

Chembl268117

Structural Information

Molecular Formula
C32H33N3O7S2
SMILES
COC1=CC(=CC=C1)S(=O)(=O)N(CC2=CC=CS2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CN(C(=O)O4)C5=CC=CC=C5)O
InChI
InChI=1S/C32H33N3O7S2/c1-41-25-14-8-16-27(19-25)44(39,40)34(20-26-15-9-17-43-26)21-29(36)28(18-23-10-4-2-5-11-23)33-31(37)30-22-35(32(38)42-30)24-12-6-3-7-13-24/h2-17,19,28-30,36H,18,20-22H2,1H3,(H,33,37)/t28-,29+,30-/m0/s1
InChIKey
LSEJXJJBPLLLBF-JBOQNHBVSA-N
Compound name
(5S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

635.17596 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.18324 244.5
[M+Na]+ 658.16518 244.3
[M-H]- 634.16868 258.1
[M+NH4]+ 653.20978 245.0
[M+K]+ 674.13912 242.6
[M+H-H2O]+ 618.17322 236.6
[M+HCOO]- 680.17416 252.5
[M+CH3COO]- 694.18981 261.3
[M+Na-2H]- 656.15063 241.8
[M]+ 635.17541 249.3
[M]- 635.17651 249.3
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