CID 455501

Sulfone deriv. 21

Structural Information

Molecular Formula
C28H43N3O6S
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)OC4CS(=O)(=O)C4)O
InChI
InChI=1S/C28H43N3O6S/c1-28(2,3)30-26(33)24-14-20-11-7-8-12-21(20)15-31(24)16-25(32)23(13-19-9-5-4-6-10-19)29-27(34)37-22-17-38(35,36)18-22/h4-6,9-10,20-25,32H,7-8,11-18H2,1-3H3,(H,29,34)(H,30,33)/t20-,21+,23-,24-,25+/m0/s1
InChIKey
YDXWVSNLNBSYOF-PZNJWVMQSA-N
Compound name
(1,1-dioxothietan-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

549.28723 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.29451 230.1
[M+Na]+ 572.27645 223.4
[M-H]- 548.27995 232.3
[M+NH4]+ 567.32105 227.1
[M+K]+ 588.25039 225.5
[M+H-H2O]+ 532.28449 214.5
[M+HCOO]- 594.28543 230.1
[M+CH3COO]- 608.30108 251.4
[M+Na-2H]- 570.26190 225.8
[M]+ 549.28668 234.6
[M]- 549.28778 234.6
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.