CID 6481003

Ethyl 3-[(3ar,5s,5ar,8ar,8br)-2,2,7,7-tetramethyl-3,3a,5,5a,6,8,8a,8b-octahydro-1h-dicyclopenta[[?],[?]]pyran-5-yl]-3-[7-[[1-[(3ar,5s,5ar,8ar,8br)-2,2,7,7-tetramethyl-3,3a,5,5a,6,8,8a,8b-octahydro-1h-dicyclopenta[[?],[?]]pyran-5-yl]-3-ethoxy-3-oxo-propyl]amino]heptylamino]propanoate

Structural Information

Molecular Formula
C47H82N2O6
SMILES
CCOC(=O)CC([C@@H]1[C@@H]2CC(C[C@@H]2[C@H]3CC(C[C@H]3O1)(C)C)(C)C)NCCCCCCCNC(CC(=O)OCC)[C@@H]4[C@@H]5CC(C[C@@H]5[C@H]6CC(C[C@H]6O4)(C)C)(C)C
InChI
InChI=1S/C47H82N2O6/c1-11-52-40(50)20-36(42-34-26-44(3,4)22-30(34)32-24-46(7,8)28-38(32)54-42)48-18-16-14-13-15-17-19-49-37(21-41(51)53-12-2)43-35-27-45(5,6)23-31(35)33-25-47(9,10)29-39(33)55-43/h30-39,42-43,48-49H,11-29H2,1-10H3/t30-,31-,32-,33-,34-,35-,36?,37?,38-,39-,42+,43+/m1/s1
InChIKey
LVNDRLISVIHWKR-LENXSMTKSA-N
Compound name
ethyl 3-[7-[[3-ethoxy-3-oxo-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]heptylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.6173 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.62458 285.1
[M+Na]+ 793.60652 279.8
[M-H]- 769.61002 289.6
[M+NH4]+ 788.65112 295.4
[M+K]+ 809.58046 276.8
[M+H-H2O]+ 753.61456 284.7
[M+HCOO]- 815.61550 281.8
[M+CH3COO]- 829.63115 299.5
[M+Na-2H]- 791.59197 270.5
[M]+ 770.61675 287.4
[M]- 770.61785 287.4
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.