CID 16078215

3gi5

Structural Information

Molecular Formula
C33H37N3O9S
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=CC5=C(C=C4)OCO5
InChI
InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
InChIKey
GNJDFMNCMAQPGN-QXIHQKPUSA-N
Compound name
(5S)-3-(3-acetylphenyl)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

651.22504 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.23232 249.2
[M+Na]+ 674.21426 247.3
[M-H]- 650.21776 262.3
[M+NH4]+ 669.25886 246.8
[M+K]+ 690.18820 251.0
[M+H-H2O]+ 634.22230 242.7
[M+HCOO]- 696.22324 255.3
[M+CH3COO]- 710.23889 271.9
[M+Na-2H]- 672.19971 244.7
[M]+ 651.22449 255.8
[M]- 651.22559 255.8
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