CID 461027

Chembl323950

Structural Information

Molecular Formula
C32H49N3O6
SMILES
C[C@@]12[C@@H](CCO1)[C@H](CO2)OC(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C32H49N3O6/c1-31(2,3)34-29(37)26-17-22-12-8-9-13-23(22)18-35(26)19-27(36)25(16-21-10-6-5-7-11-21)33-30(38)41-28-20-40-32(4)24(28)14-15-39-32/h5-7,10-11,22-28,36H,8-9,12-20H2,1-4H3,(H,33,38)(H,34,37)/t22-,23+,24-,25-,26-,27+,28-,32+/m0/s1
InChIKey
ZLEDGBHPLZJCAM-WWBVHEESSA-N
Compound name
[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.36938 235.5
[M+Na]+ 594.35132 230.1
[M-H]- 570.35482 241.6
[M+NH4]+ 589.39592 239.9
[M+K]+ 610.32526 230.6
[M+H-H2O]+ 554.35936 228.7
[M+HCOO]- 616.36030 237.5
[M+CH3COO]- 630.37595 256.7
[M+Na-2H]- 592.33677 229.5
[M]+ 571.36155 230.2
[M]- 571.36265 230.2
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.