CID 6481008

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-[10-[[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]decylamino]propanoate

Structural Information

Molecular Formula
C50H88N2O6
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)NCCCCCCCCCCNC(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/C50H88N2O6/c1-11-55-43(53)23-39(45-37-29-47(3,4)25-33(37)35-27-49(7,8)31-41(35)57-45)51-21-19-17-15-13-14-16-18-20-22-52-40(24-44(54)56-12-2)46-38-30-48(5,6)26-34(38)36-28-50(9,10)32-42(36)58-46/h33-42,45-46,51-52H,11-32H2,1-10H3/t33-,34-,35-,36-,37-,38-,39?,40?,41-,42-,45+,46+/m1/s1
InChIKey
UMRCCHCZLGMRSL-BPJYMUFRSA-N
Compound name
ethyl 3-[10-[[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]decylamino]-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

812.66425 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.67153 295.6
[M+Na]+ 835.65347 289.0
[M-H]- 811.65697 299.4
[M+NH4]+ 830.69807 304.2
[M+K]+ 851.62741 285.7
[M+H-H2O]+ 795.66151 295.0
[M+HCOO]- 857.66245 291.4
[M+CH3COO]- 871.67810 306.8
[M+Na-2H]- 833.63892 279.9
[M]+ 812.66370 298.7
[M]- 812.66480 298.7
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.