CID 455495

Sulfone deriv. 15

Structural Information

Molecular Formula
C28H43N3O5
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]4CCOC4)O
InChI
InChI=1S/C28H43N3O5/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)36-22-12-13-35-18-22/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
GIJVOAULRYJRGU-HLXSIYPQSA-N
Compound name
[(3S)-oxolan-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

501.32028 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.32756 221.1
[M+Na]+ 524.30950 216.3
[M-H]- 500.31300 226.8
[M+NH4]+ 519.35410 227.0
[M+K]+ 540.28344 215.5
[M+H-H2O]+ 484.31754 213.3
[M+HCOO]- 546.31848 228.8
[M+CH3COO]- 560.33413 242.7
[M+Na-2H]- 522.29495 214.6
[M]+ 501.31973 215.6
[M]- 501.32083 215.6
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.