CID 3008199

[(2s,3r,3as,7ar)-2-methyl-3,3a,4,5,6,7a-hexahydro-2h-furo[2,3-b]pyran-3-yl] n-[(1s,2r)-3-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C33H51N3O6
SMILES
C[C@H]1[C@@H]([C@@H]2CCCO[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/C33H51N3O6/c1-21-29(25-15-10-16-40-31(25)41-21)42-32(39)34-26(17-22-11-6-5-7-12-22)28(37)20-36-19-24-14-9-8-13-23(24)18-27(36)30(38)35-33(2,3)4/h5-7,11-12,21,23-29,31,37H,8-10,13-20H2,1-4H3,(H,34,39)(H,35,38)/t21-,23-,24+,25-,26-,27-,28+,29-,31+/m0/s1
InChIKey
BJFOJGBYXHSBEF-HDCZMOTPSA-N
Compound name
[(2S,3R,3aS,7aR)-2-methyl-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

585.3778 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.38508 239.6
[M+Na]+ 608.36702 232.7
[M-H]- 584.37052 244.7
[M+NH4]+ 603.41162 239.5
[M+K]+ 624.34096 232.9
[M+H-H2O]+ 568.37506 230.5
[M+HCOO]- 630.37600 238.9
[M+CH3COO]- 644.39165 262.5
[M+Na-2H]- 606.35247 232.7
[M]+ 585.37725 232.2
[M]- 585.37835 232.2
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.