CID 6481006

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-[9-[[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]nonylamino]propanoate

Structural Information

Molecular Formula
C49H86N2O6
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)NCCCCCCCCCNC(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/C49H86N2O6/c1-11-54-42(52)22-38(44-36-28-46(3,4)24-32(36)34-26-48(7,8)30-40(34)56-44)50-20-18-16-14-13-15-17-19-21-51-39(23-43(53)55-12-2)45-37-29-47(5,6)25-33(37)35-27-49(9,10)31-41(35)57-45/h32-41,44-45,50-51H,11-31H2,1-10H3/t32-,33-,34-,35-,36-,37-,38?,39?,40-,41-,44+,45+/m1/s1
InChIKey
SUPCXORRBOFQAE-SAZBLIHISA-N
Compound name
ethyl 3-[9-[[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]nonylamino]-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

798.64856 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.65584 292.1
[M+Na]+ 821.63778 286.0
[M-H]- 797.64128 296.2
[M+NH4]+ 816.68238 301.3
[M+K]+ 837.61172 282.7
[M+H-H2O]+ 781.64582 291.6
[M+HCOO]- 843.64676 288.2
[M+CH3COO]- 857.66241 304.4
[M+Na-2H]- 819.62323 276.7
[M]+ 798.64801 295.0
[M]- 798.64911 295.0
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.