CID 455507

Sulfone deriv. 31

Structural Information

Molecular Formula
C32H51N3O6S
SMILES
CCC[C@H]1[C@H](CCS1(=O)=O)OC(=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/C32H51N3O6S/c1-5-11-29-28(16-17-42(29,39)40)41-31(38)33-25(18-22-12-7-6-8-13-22)27(36)21-35-20-24-15-10-9-14-23(24)19-26(35)30(37)34-32(2,3)4/h6-8,12-13,23-29,36H,5,9-11,14-21H2,1-4H3,(H,33,38)(H,34,37)/t23-,24+,25-,26-,27+,28-,29-/m0/s1
InChIKey
RHMWHSCIEZRMHZ-QXWHLYFESA-N
Compound name
[(2S,3S)-1,1-dioxo-2-propylthiolan-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

605.34985 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.35713 241.0
[M+Na]+ 628.33907 236.2
[M-H]- 604.34257 244.3
[M+NH4]+ 623.38367 244.7
[M+K]+ 644.31301 233.8
[M+H-H2O]+ 588.34711 233.7
[M+HCOO]- 650.34805 241.5
[M+CH3COO]- 664.36370 261.0
[M+Na-2H]- 626.32452 235.0
[M]+ 605.34930 238.1
[M]- 605.35040 238.1
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.