CID 455510

Sulfone deriv. 34

Structural Information

Molecular Formula
C34H53N3O6S
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]4CCS(=O)(=O)[C@H]4C5CCCC5)O
InChI
InChI=1S/C34H53N3O6S/c1-34(2,3)36-32(39)28-20-25-15-9-10-16-26(25)21-37(28)22-29(38)27(19-23-11-5-4-6-12-23)35-33(40)43-30-17-18-44(41,42)31(30)24-13-7-8-14-24/h4-6,11-12,24-31,38H,7-10,13-22H2,1-3H3,(H,35,40)(H,36,39)/t25-,26+,27-,28-,29+,30-,31-/m0/s1
InChIKey
SCVGALCLJNKWJI-MXKPVQFSSA-N
Compound name
[(2S,3S)-2-cyclopentyl-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

631.3655 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.37278 244.8
[M+Na]+ 654.35472 238.3
[M-H]- 630.35822 251.1
[M+NH4]+ 649.39932 248.8
[M+K]+ 670.32866 236.4
[M+H-H2O]+ 614.36276 238.4
[M+HCOO]- 676.36370 244.2
[M+CH3COO]- 690.37935 263.4
[M+Na-2H]- 652.34017 236.4
[M]+ 631.36495 238.6
[M]- 631.36605 238.6
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.