CID 6480325

(1s,4s,2r,5r,10r,12r,14r,15r)-2,12,14,15-tetraacetyloxy-7,7,10,14-tetramethyl-5-(methylbutoxy)-3-methylene-6,11-dioxobicyclo[10.3.0]pentadec-8-en-4-yl acetate

Structural Information

Molecular Formula
C35H50O13
SMILES
CCCC(C)O[C@H]1[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C(C1=O)(C)C)C)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C35H50O13/c1-13-14-19(3)43-29-28(45-22(6)37)20(4)27(44-21(5)36)26-32(46-23(7)38)34(12,47-24(8)39)17-35(26,48-25(9)40)30(41)18(2)15-16-33(10,11)31(29)42/h15-16,18-19,26-29,32H,4,13-14,17H2,1-3,5-12H3/b16-15+/t18-,19?,26-,27-,28-,29-,32+,34+,35+/m0/s1
InChIKey
AFBCARDRXSKOFD-LJRXJIFBSA-N
Compound name
[(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-10-pentan-2-yloxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.32513 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.33241 251.5
[M+Na]+ 701.31435 263.0
[M-H]- 677.31785 262.4
[M+NH4]+ 696.35895 272.8
[M+K]+ 717.28829 259.5
[M+H-H2O]+ 661.32239 257.9
[M+HCOO]- 723.32333 264.4
[M+CH3COO]- 737.33898 272.8
[M+Na-2H]- 699.29980 241.7
[M]+ 678.32458 254.8
[M]- 678.32568 254.8
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.