CID 454759

Chembl17704

Structural Information

Molecular Formula
C28H45N3O6S
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)OCCS(=O)(=O)C)O
InChI
InChI=1S/C28H45N3O6S/c1-28(2,3)30-26(33)24-17-21-12-8-9-13-22(21)18-31(24)19-25(32)23(16-20-10-6-5-7-11-20)29-27(34)37-14-15-38(4,35)36/h5-7,10-11,21-25,32H,8-9,12-19H2,1-4H3,(H,29,34)(H,30,33)/t21-,22+,23-,24-,25+/m0/s1
InChIKey
XWDWUINGEMTUCN-VMAPGKTHSA-N
Compound name
2-methylsulfonylethyl 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

551.3029 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.31018 226.6
[M+Na]+ 574.29212 222.0
[M-H]- 550.29562 227.0
[M+NH4]+ 569.33672 228.8
[M+K]+ 590.26606 220.0
[M+H-H2O]+ 534.30016 218.3
[M+HCOO]- 596.30110 227.8
[M+CH3COO]- 610.31675 251.1
[M+Na-2H]- 572.27757 224.9
[M]+ 551.30235 224.9
[M]- 551.30345 224.9
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.