CID 455509

Sulfone deriv. 33

Structural Information

Molecular Formula
C31H49N3O6S
SMILES
CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C31H49N3O6S/c1-20(2)28-27(14-15-41(28,38)39)40-30(37)32-24(16-21-10-7-6-8-11-21)26(35)19-34-18-23-13-9-12-22(23)17-25(34)29(36)33-31(3,4)5/h6-8,10-11,20,22-28,35H,9,12-19H2,1-5H3,(H,32,37)(H,33,36)/t22-,23+,24-,25-,26+,27+,28+/m0/s1
InChIKey
MTBIKTXGJMGCBP-XTXCQKKVSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,7aS)-3-(tert-butylcarbamoyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.3342 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.34148 239.0
[M+Na]+ 614.32342 235.2
[M-H]- 590.32692 243.8
[M+NH4]+ 609.36802 245.4
[M+K]+ 630.29736 233.9
[M+H-H2O]+ 574.33146 233.8
[M+HCOO]- 636.33240 241.2
[M+CH3COO]- 650.34805 258.1
[M+Na-2H]- 612.30887 231.2
[M]+ 591.33365 237.8
[M]- 591.33475 237.8
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

No patent data available for this compound.