CID 11984567

(5s)-3-(3-acetylphenyl)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide

Structural Information

Molecular Formula
C33H39N3O8S
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)C(=O)C)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
InChIKey
SLMZIXVIEWNEAM-YPKYBTACSA-N
Compound name
(5S)-3-(3-acetylphenyl)-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

5
References

10
Patents

637.2458 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.25308 247.9
[M+Na]+ 660.23502 245.5
[M-H]- 636.23852 258.3
[M+NH4]+ 655.27962 245.8
[M+K]+ 676.20896 246.0
[M+H-H2O]+ 620.24306 237.8
[M+HCOO]- 682.24400 256.0
[M+CH3COO]- 696.25965 270.2
[M+Na-2H]- 658.22047 242.4
[M]+ 637.24525 253.3
[M]- 637.24635 253.3
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