CID 464725

Chembl154519

Structural Information

Molecular Formula
C38H51N5O6S
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)[C@H](CS(=O)(=O)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H51N5O6S/c1-38(2,3)42-37(47)33-21-27-15-8-9-16-28(27)22-43(33)23-34(44)31(20-25-12-6-5-7-13-25)40-36(46)32(24-50(4,48)49)41-35(45)30-19-18-26-14-10-11-17-29(26)39-30/h5-7,10-14,17-19,27-28,31-34,44H,8-9,15-16,20-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t27-,28+,31-,32-,33-,34+/m0/s1
InChIKey
YAXGRNOGUNEIBE-DPEZULJCSA-N
Compound name
N-[(2R)-1-[[(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]amino]-3-methylsulfonyl-1-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.356 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.36328 249.7
[M+Na]+ 728.34522 241.6
[M-H]- 704.34872 251.3
[M+NH4]+ 723.38982 243.5
[M+K]+ 744.31916 240.1
[M+H-H2O]+ 688.35326 239.6
[M+HCOO]- 750.35420 246.3
[M+CH3COO]- 764.36985 283.7
[M+Na-2H]- 726.33067 250.6
[M]+ 705.35545 245.8
[M]- 705.35655 245.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.