CID 454285

Chembl330615

Structural Information

Molecular Formula
C30H45N3O5
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]4COCC=C4)O
InChI
InChI=1S/C30H45N3O5/c1-30(2,3)32-28(35)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-29(36)38-24-14-9-15-37-20-24/h4-6,9-11,14,22-27,34H,7-8,12-13,15-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
LYPBPTICLJCIAA-HBEKHWMPSA-N
Compound name
[(3S)-3,6-dihydro-2H-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

527.33594 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.34322 226.3
[M+Na]+ 550.32516 220.1
[M-H]- 526.32866 230.2
[M+NH4]+ 545.36976 226.9
[M+K]+ 566.29910 218.9
[M+H-H2O]+ 510.33320 215.3
[M+HCOO]- 572.33414 230.0
[M+CH3COO]- 586.34979 249.8
[M+Na-2H]- 548.31061 222.7
[M]+ 527.33539 218.2
[M]- 527.33649 218.2
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.