CID 461019

Chembl323752

Structural Information

Molecular Formula
C31H49N3O7S
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(=O)(=O)[C@H]4COC)O
InChI
InChI=1S/C31H49N3O7S/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)41-27-14-15-42(38,39)28(27)20-40-4/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
GOUHZFOYJFSEKP-PMJXQHFJSA-N
Compound name
[(2S,3S)-2-(methoxymethyl)-1,1-dioxothiolan-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

607.3291 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.33638 238.9
[M+Na]+ 630.31832 234.1
[M-H]- 606.32182 242.3
[M+NH4]+ 625.36292 242.3
[M+K]+ 646.29226 232.8
[M+H-H2O]+ 590.32636 231.7
[M+HCOO]- 652.32730 239.9
[M+CH3COO]- 666.34295 260.5
[M+Na-2H]- 628.30377 234.0
[M]+ 607.32855 237.1
[M]- 607.32965 237.1
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.