CID 455512

Sulfone deriv. 36

Structural Information

Molecular Formula
C33H53N3O6S
SMILES
CCCC[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/c1-5-6-16-30-29(17-18-43(30,40)41)42-32(39)34-26(19-23-12-8-7-9-13-23)28(37)22-36-21-25-15-11-10-14-24(25)20-27(36)31(38)35-33(2,3)4/h7-9,12-13,24-30,37H,5-6,10-11,14-22H2,1-4H3,(H,34,39)(H,35,38)/t24-,25+,26-,27-,28+,29-,30-/m0/s1
InChIKey
NTNXTIVVNYYALB-OWCZDTJQSA-N
Compound name
[(2S,3S)-2-butyl-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

619.3655 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.37278 244.8
[M+Na]+ 642.35472 239.4
[M-H]- 618.35822 247.8
[M+NH4]+ 637.39932 247.9
[M+K]+ 658.32866 237.0
[M+H-H2O]+ 602.36276 237.3
[M+HCOO]- 664.36370 244.9
[M+CH3COO]- 678.37935 263.8
[M+Na-2H]- 640.34017 238.4
[M]+ 619.36495 242.2
[M]- 619.36605 242.2
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.