CID 461018

Chembl324223

Structural Information

Molecular Formula
C31H49N3O5S
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]4CCS[C@H]4COC)O
InChI
InChI=1S/C31H49N3O5S/c1-31(2,3)33-29(36)25-17-22-12-8-9-13-23(22)18-34(25)19-26(35)24(16-21-10-6-5-7-11-21)32-30(37)39-27-14-15-40-28(27)20-38-4/h5-7,10-11,22-28,35H,8-9,12-20H2,1-4H3,(H,32,37)(H,33,36)/t22-,23+,24-,25-,26+,27-,28-/m0/s1
InChIKey
TVASCYDFQDRAJE-PMJXQHFJSA-N
Compound name
[(2S,3S)-2-(methoxymethyl)thiolan-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

575.3393 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.34658 235.3
[M+Na]+ 598.32852 228.9
[M-H]- 574.33202 238.5
[M+NH4]+ 593.37312 238.2
[M+K]+ 614.30246 226.5
[M+H-H2O]+ 558.33656 226.9
[M+HCOO]- 620.33750 235.8
[M+CH3COO]- 634.35315 256.1
[M+Na-2H]- 596.31397 228.0
[M]+ 575.33875 231.2
[M]- 575.33985 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

No patent data available for this compound.