CID 6481009

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-[12-[[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]dodecylamino]propanoate

Structural Information

Molecular Formula
C52H92N2O6
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)NCCCCCCCCCCCCNC(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/C52H92N2O6/c1-11-57-45(55)25-41(47-39-31-49(3,4)27-35(39)37-29-51(7,8)33-43(37)59-47)53-23-21-19-17-15-13-14-16-18-20-22-24-54-42(26-46(56)58-12-2)48-40-32-50(5,6)28-36(40)38-30-52(9,10)34-44(38)60-48/h35-44,47-48,53-54H,11-34H2,1-10H3/t35-,36-,37-,38-,39-,40-,41?,42?,43-,44-,47+,48+/m1/s1
InChIKey
JWLHZXPYSJCRSN-WOUOBORQSA-N
Compound name
ethyl 3-[12-[[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]dodecylamino]-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

840.69556 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.70284 302.5
[M+Na]+ 863.68478 295.0
[M-H]- 839.68828 305.8
[M+NH4]+ 858.72938 309.9
[M+K]+ 879.65872 291.4
[M+H-H2O]+ 823.69282 301.7
[M+HCOO]- 885.69376 297.6
[M+CH3COO]- 899.70941 311.6
[M+Na-2H]- 861.67023 286.0
[M]+ 840.69501 306.0
[M]- 840.69611 306.0
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.