CID 6481005

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-[8-[[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]octylamino]propanoate

Structural Information

Molecular Formula
C48H84N2O6
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)NCCCCCCCCNC(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/C48H84N2O6/c1-11-53-41(51)21-37(43-35-27-45(3,4)23-31(35)33-25-47(7,8)29-39(33)55-43)49-19-17-15-13-14-16-18-20-50-38(22-42(52)54-12-2)44-36-28-46(5,6)24-32(36)34-26-48(9,10)30-40(34)56-44/h31-40,43-44,49-50H,11-30H2,1-10H3/t31-,32-,33-,34-,35-,36-,37?,38?,39-,40-,43+,44+/m1/s1
InChIKey
BPGPDVFJROBOHV-PHGKZORSSA-N
Compound name
ethyl 3-[8-[[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]octylamino]-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

784.63293 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.64021 288.6
[M+Na]+ 807.62215 282.9
[M-H]- 783.62565 292.9
[M+NH4]+ 802.66675 298.4
[M+K]+ 823.59609 279.8
[M+H-H2O]+ 767.63019 288.2
[M+HCOO]- 829.63113 285.0
[M+CH3COO]- 843.64678 302.0
[M+Na-2H]- 805.60760 273.6
[M]+ 784.63238 291.2
[M]- 784.63348 291.2
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.