CID 461024

Chembl326258

Structural Information

Molecular Formula
C31H47N3O6
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)OC45CCOC4OCC5)O
InChI
InChI=1S/C31H47N3O6/c1-30(2,3)33-27(36)25-18-22-11-7-8-12-23(22)19-34(25)20-26(35)24(17-21-9-5-4-6-10-21)32-29(37)40-31-13-15-38-28(31)39-16-14-31/h4-6,9-10,22-26,28,35H,7-8,11-20H2,1-3H3,(H,32,37)(H,33,36)/t22-,23+,24-,25-,26+,28?,31?/m0/s1
InChIKey
ACUPOAMDZYDNCK-WZVTUQSJSA-N
Compound name
3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a-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

557.3465 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.35378 230.3
[M+Na]+ 580.33572 224.5
[M-H]- 556.33922 236.2
[M+NH4]+ 575.38032 235.0
[M+K]+ 596.30966 225.0
[M+H-H2O]+ 540.34376 223.2
[M+HCOO]- 602.34470 232.7
[M+CH3COO]- 616.36035 252.5
[M+Na-2H]- 578.32117 225.4
[M]+ 557.34595 224.2
[M]- 557.34705 224.2
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.