CID 455674

156879-13-9

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)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
InChI
InChI=1S/C31H47N3O6/c1-31(2,3)33-28(36)25-16-21-11-7-8-12-22(21)17-34(25)18-26(35)24(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-29-23(27)13-14-38-29/h4-6,9-10,21-27,29,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25-,26+,27-,29+/m0/s1
InChIKey
LQBLSQUSWJJCSP-UZIBIQIJSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[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

5
References

11
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 230.8
[M+Na]+ 580.33572 224.7
[M-H]- 556.33922 237.0
[M+NH4]+ 575.38032 233.7
[M+K]+ 596.30966 225.0
[M+H-H2O]+ 540.34376 223.6
[M+HCOO]- 602.34470 233.2
[M+CH3COO]- 616.36035 254.4
[M+Na-2H]- 578.32117 224.0
[M]+ 557.34595 224.8
[M]- 557.34705 224.8
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