CID 479185

O4-[(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] o1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] butanedioate

Structural Information

Molecular Formula
C57H84N6O15
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](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)CCC(=O)OCCOCCOCCOCCOCCOCCOCCOC
InChI
InChI=1S/C57H84N6O15/c1-57(2,3)62-56(69)49-37-43-15-8-9-16-44(43)39-63(49)40-50(78-53(66)21-20-52(65)77-35-34-76-33-32-75-31-30-74-29-28-73-27-26-72-25-24-71-23-22-70-4)47(36-41-12-6-5-7-13-41)60-55(68)48(38-51(58)64)61-54(67)46-19-18-42-14-10-11-17-45(42)59-46/h5-7,10-14,17-19,43-44,47-50H,8-9,15-16,20-40H2,1-4H3,(H2,58,64)(H,60,68)(H,61,67)(H,62,69)/t43-,44+,47-,48-,49-,50+/m0/s1
InChIKey
OJIOESMPVDFEPH-PNZXQILPSA-N
Compound name
4-O-[(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] 1-O-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1092.5995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.6068 319.1
[M+Na]+ 1115.5887 318.4
[M-H]- 1091.5922 318.0
[M+NH4]+ 1110.6333 319.1
[M+K]+ 1131.5627 306.9
[M+H-H2O]+ 1075.5968 295.1
[M+HCOO]- 1137.5977 318.9
[M+CH3COO]- 1151.6134 350.2
[M+Na-2H]- 1113.5742 343.7
[M]+ 1092.5990 343.6
[M]- 1092.6000 343.6
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.