CID 454769

Chembl353815

Structural Information

Molecular Formula
C33H53N3O6S
SMILES
CC(C)C[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H53N3O6S/c1-22(2)17-30-29(15-16-43(30,40)41)42-32(39)34-26(18-23-11-7-6-8-12-23)28(37)21-36-20-25-14-10-9-13-24(25)19-27(36)31(38)35-33(3,4)5/h6-8,11-12,22,24-30,37H,9-10,13-21H2,1-5H3,(H,34,39)(H,35,38)/t24-,25+,26-,27-,28+,29-,30-/m0/s1
InChIKey
OTYAZVZPQIOMFF-OWCZDTJQSA-N
Compound name
[(2S,3S)-2-(2-methylpropyl)-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

2
References

0
Patents

619.3655 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.37278 243.8
[M+Na]+ 642.35472 238.1
[M-H]- 618.35822 246.9
[M+NH4]+ 637.39932 246.8
[M+K]+ 658.32866 236.5
[M+H-H2O]+ 602.36276 236.8
[M+HCOO]- 664.36370 242.9
[M+CH3COO]- 678.37935 264.7
[M+Na-2H]- 640.34017 236.7
[M]+ 619.36495 240.8
[M]- 619.36605 240.8
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

No patent data available for this compound.