CID 3000858

Chembl111945

Structural Information

Molecular Formula
C32H49N3O6
SMILES
C[C@@H]1C[C@H]2[C@H](CO[C@H]2O1)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/c1-20-14-24-28(19-39-30(24)40-20)41-31(38)33-25(15-21-10-6-5-7-11-21)27(36)18-35-17-23-13-9-8-12-22(23)16-26(35)29(37)34-32(2,3)4/h5-7,10-11,20,22-28,30,36H,8-9,12-19H2,1-4H3,(H,33,38)(H,34,37)/t20-,22+,23-,24+,25+,26+,27-,28+,30+/m1/s1
InChIKey
GULNVBULBGZNHI-OFBJBTPISA-N
Compound name
[(3R,3aS,5R,6aS)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-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

1
Patents

571.3621 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.36938 236.5
[M+Na]+ 594.35132 230.8
[M-H]- 570.35482 242.8
[M+NH4]+ 589.39592 239.1
[M+K]+ 610.32526 231.0
[M+H-H2O]+ 554.35936 229.5
[M+HCOO]- 616.36030 238.5
[M+CH3COO]- 630.37595 258.7
[M+Na-2H]- 592.33677 228.5
[M]+ 571.36155 231.2
[M]- 571.36265 231.2
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

patents stripe