CID 16078231

Chembl220315

Structural Information

Molecular Formula
C34H35N3O8S2
SMILES
CC(=O)C1=CC=C(C=C1)N2C[C@H](OC2=O)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC4=CC=CS4)S(=O)(=O)C5=CC=CC(=C5)OC)O
InChI
InChI=1S/C34H35N3O8S2/c1-23(38)25-13-15-26(16-14-25)37-22-32(45-34(37)41)33(40)35-30(18-24-8-4-3-5-9-24)31(39)21-36(20-28-11-7-17-46-28)47(42,43)29-12-6-10-27(19-29)44-2/h3-17,19,30-32,39H,18,20-22H2,1-2H3,(H,35,40)/t30-,31+,32-/m0/s1
InChIKey
ZXHDUBIVQDVCIO-QAXCHELISA-N
Compound name
(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

677.1866 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.19388 253.9
[M+Na]+ 700.17582 252.6
[M-H]- 676.17932 267.4
[M+NH4]+ 695.22042 252.4
[M+K]+ 716.14976 251.9
[M+H-H2O]+ 660.18386 246.2
[M+HCOO]- 722.18480 260.4
[M+CH3COO]- 736.20045 270.4
[M+Na-2H]- 698.16127 250.0
[M]+ 677.18605 259.8
[M]- 677.18715 259.8
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