CID 454767

147949-29-9

Structural Information

Molecular Formula
C32H51N3O6S
SMILES
CC(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/C32H51N3O6S/c1-21(2)29-28(15-16-42(29,39)40)41-31(38)33-25(17-22-11-7-6-8-12-22)27(36)20-35-19-24-14-10-9-13-23(24)18-26(35)30(37)34-32(3,4)5/h6-8,11-12,21,23-29,36H,9-10,13-20H2,1-5H3,(H,33,38)(H,34,37)/t23-,24+,25-,26-,27+,28-,29-/m0/s1
InChIKey
DYRQCFKJNPXYSL-QXWHLYFESA-N
Compound name
[(2S,3S)-1,1-dioxo-2-propan-2-ylthiolan-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

605.34985 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.35713 240.0
[M+Na]+ 628.33907 234.8
[M-H]- 604.34257 243.3
[M+NH4]+ 623.38367 243.6
[M+K]+ 644.31301 233.3
[M+H-H2O]+ 588.34711 233.2
[M+HCOO]- 650.34805 239.5
[M+CH3COO]- 664.36370 262.0
[M+Na-2H]- 626.32452 233.2
[M]+ 605.34930 236.7
[M]- 605.35040 236.7
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.