CID 479183

[(1r,2s)-1-[[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]methyl]-2-[[(2s)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-phenyl-propyl] tetradecanoate

Structural Information

Molecular Formula
C52H76N6O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C52H76N6O6/c1-5-6-7-8-9-10-11-12-13-14-18-29-48(60)64-46(36-58-35-40-27-20-19-26-39(40)33-45(58)51(63)57-52(2,3)4)43(32-37-23-16-15-17-24-37)55-50(62)44(34-47(53)59)56-49(61)42-31-30-38-25-21-22-28-41(38)54-42/h15-17,21-25,28,30-31,39-40,43-46H,5-14,18-20,26-27,29,32-36H2,1-4H3,(H2,53,59)(H,55,62)(H,56,61)(H,57,63)/t39-,40+,43-,44-,45-,46+/m0/s1
InChIKey
LDJPBUPQZMBBGQ-HUQQQCOSSA-N
Compound name
[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.58264 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.58992 298.0
[M+Na]+ 903.57186 282.7
[M-H]- 879.57536 298.0
[M+NH4]+ 898.61646 283.8
[M+K]+ 919.54580 281.9
[M+H-H2O]+ 863.57990 284.5
[M+HCOO]- 925.58084 295.9
[M+CH3COO]- 939.59649 324.0
[M+Na-2H]- 901.55731 315.6
[M]+ 880.58209 324.0
[M]- 880.58319 324.0
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.