CID 455499

Sulfone deriv. 19

Structural Information

Molecular Formula
C30H47N3O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCCS(=O)(=O)C4)O
InChI
InChI=1S/C30H47N3O6S/c1-30(2,3)32-28(35)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-29(36)39-24-14-9-15-40(37,38)20-24/h4-6,10-11,22-27,34H,7-9,12-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
WKVRBPOPJCYCGY-HBEKHWMPSA-N
Compound name
[(3S)-1,1-dioxothian-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.31854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.32582 230.5
[M+Na]+ 600.30776 224.8
[M-H]- 576.31126 232.7
[M+NH4]+ 595.35236 232.8
[M+K]+ 616.28170 222.8
[M+H-H2O]+ 560.31580 221.7
[M+HCOO]- 622.31674 229.3
[M+CH3COO]- 636.33239 255.0
[M+Na-2H]- 598.29321 227.4
[M]+ 577.31799 224.1
[M]- 577.31909 224.1
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.