CID 461020

Chembl264397

Structural Information

Molecular Formula
C32H49N3O6
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)O[C@H]4CO[C@@H]5[C@H]4CCCO5)O
InChI
InChI=1S/C32H49N3O6/c1-32(2,3)34-29(37)26-17-22-12-7-8-13-23(22)18-35(26)19-27(36)25(16-21-10-5-4-6-11-21)33-31(38)41-28-20-40-30-24(28)14-9-15-39-30/h4-6,10-11,22-28,30,36H,7-9,12-20H2,1-3H3,(H,33,38)(H,34,37)/t22-,23+,24-,25-,26-,27+,28-,30+/m0/s1
InChIKey
GGSRUTDSWCRZNI-DBMFPBDGSA-N
Compound name
[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-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

571.3621 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.36938 233.8
[M+Na]+ 594.35132 226.5
[M-H]- 570.35482 238.8
[M+NH4]+ 589.39592 234.0
[M+K]+ 610.32526 226.7
[M+H-H2O]+ 554.35936 224.6
[M+HCOO]- 616.36030 233.5
[M+CH3COO]- 630.37595 258.2
[M+Na-2H]- 592.33677 228.1
[M]+ 571.36155 225.7
[M]- 571.36265 225.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.