CID 455498

Sulfone deriv. 18

Structural Information

Molecular Formula
C28H43N3O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCS(=O)(=O)C4)O
InChI
InChI=1S/C28H43N3O6S/c1-28(2,3)30-26(33)24-15-20-10-7-11-21(20)16-31(24)17-25(32)23(14-19-8-5-4-6-9-19)29-27(34)37-22-12-13-38(35,36)18-22/h4-6,8-9,20-25,32H,7,10-18H2,1-3H3,(H,29,34)(H,30,33)/t20-,21+,22-,23-,24-,25+/m0/s1
InChIKey
MHLNARDQQWONOV-HLXSIYPQSA-N
Compound name
[(3S)-1,1-dioxothiolan-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

549.28723 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.29451 228.1
[M+Na]+ 572.27645 225.3
[M-H]- 548.27995 233.1
[M+NH4]+ 567.32105 236.1
[M+K]+ 588.25039 223.6
[M+H-H2O]+ 532.28449 222.5
[M+HCOO]- 594.28543 232.5
[M+CH3COO]- 608.30108 247.5
[M+Na-2H]- 570.26190 222.8
[M]+ 549.28668 226.1
[M]- 549.28778 226.1
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.