CID 455503

Sulfone deriv. 27

Structural Information

Molecular Formula
C30H47N3O6S
SMILES
C[C@H]1CS(=O)(=O)C[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C30H47N3O6S/c1-20-18-40(37,38)19-27(20)39-29(36)31-24(14-21-10-6-5-7-11-21)26(34)17-33-16-23-13-9-8-12-22(23)15-25(33)28(35)32-30(2,3)4/h5-7,10-11,20,22-27,34H,8-9,12-19H2,1-4H3,(H,31,36)(H,32,35)/t20-,22-,23+,24-,25-,26+,27+/m0/s1
InChIKey
JGNJWIIHVZPCLO-ITASEOMLSA-N
Compound name
[(3S,4R)-4-methyl-1,1-dioxothiolan-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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.32582 233.4
[M+Na]+ 600.30776 229.5
[M-H]- 576.31126 237.2
[M+NH4]+ 595.35236 238.3
[M+K]+ 616.28170 227.5
[M+H-H2O]+ 560.31580 226.4
[M+HCOO]- 622.31674 234.6
[M+CH3COO]- 636.33239 255.5
[M+Na-2H]- 598.29321 228.2
[M]+ 577.31799 230.0
[M]- 577.31909 230.0
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.