CID 6483680

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-[4-[[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]butylamino]propanoate

Structural Information

Molecular Formula
C44H76N2O6
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)NCCCCNC(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/C44H76N2O6/c1-11-49-37(47)17-33(39-31-23-41(3,4)19-27(31)29-21-43(7,8)25-35(29)51-39)45-15-13-14-16-46-34(18-38(48)50-12-2)40-32-24-42(5,6)20-28(32)30-22-44(9,10)26-36(30)52-40/h27-36,39-40,45-46H,11-26H2,1-10H3/t27-,28-,29-,30-,31-,32-,33?,34?,35-,36-,39+,40+/m1/s1
InChIKey
WIQFTTLPKGPYGH-SDBMMGTESA-N
Compound name
ethyl 3-[4-[[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]butylamino]-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

728.5703 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.57758 274.2
[M+Na]+ 751.55952 270.4
[M-H]- 727.56302 279.6
[M+NH4]+ 746.60412 286.4
[M+K]+ 767.53346 267.7
[M+H-H2O]+ 711.56756 274.2
[M+HCOO]- 773.56850 272.1
[M+CH3COO]- 787.58415 292.1
[M+Na-2H]- 749.54497 260.8
[M]+ 728.56975 275.9
[M]- 728.57085 275.9
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.