CID 461022

Chembl331599

Structural Information

Molecular Formula
C32H49N3O5
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]4CCC5)O
InChI
InChI=1S/C32H49N3O5/c1-32(2,3)34-30(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)40-29-20-39-28-15-9-14-24(28)29/h4-6,10-11,22-29,36H,7-9,12-20H2,1-3H3,(H,33,38)(H,34,37)/t22-,23+,24+,25-,26-,27+,28-,29-/m0/s1
InChIKey
LUICRMGYHPZLQE-XUSCARPCSA-N
Compound name
[(3R,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[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

2
References

0
Patents

555.36725 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.37453 231.7
[M+Na]+ 578.35647 225.1
[M-H]- 554.35997 237.1
[M+NH4]+ 573.40107 236.1
[M+K]+ 594.33041 223.7
[M+H-H2O]+ 538.36451 224.0
[M+HCOO]- 600.36545 234.6
[M+CH3COO]- 614.38110 254.4
[M+Na-2H]- 576.34192 223.7
[M]+ 555.36670 223.9
[M]- 555.36780 223.9
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.