CID 454758

Chembl273317

Structural Information

Molecular Formula
C29H45N3O6S
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)C4)O
InChI
InChI=1S/C29H45N3O6S/c1-29(2,3)31-27(34)25-16-21-11-7-8-12-22(21)17-32(25)18-26(33)24(15-20-9-5-4-6-10-20)30-28(35)38-23-13-14-39(36,37)19-23/h4-6,9-10,21-26,33H,7-8,11-19H2,1-3H3,(H,30,35)(H,31,34)/t21-,22+,23-,24-,25-,26+/m0/s1
InChIKey
UPYUBPUDWRHOBW-FBQZJRKBSA-N
Compound name
[(3S)-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

4
References

0
Patents

563.3029 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.31018 229.4
[M+Na]+ 586.29212 225.2
[M-H]- 562.29562 233.0
[M+NH4]+ 581.33672 234.6
[M+K]+ 602.26606 223.2
[M+H-H2O]+ 546.30016 222.2
[M+HCOO]- 608.30110 231.0
[M+CH3COO]- 622.31675 251.2
[M+Na-2H]- 584.27757 225.1
[M]+ 563.30235 225.2
[M]- 563.30345 225.2
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.