CID 6480326

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

Structural Information

Molecular Formula
C37H44O14
SMILES
C[C@H]1/C=C/C(C(=O)[C@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)(C)C
InChI
InChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(49-34(45)26-14-12-11-13-15-26)29(47-22(4)39)20(2)28(46-21(3)38)27-33(48-23(5)40)36(10,50-24(6)41)18-37(27,31(19)43)51-25(7)42/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28-,29-,30-,33+,36+,37+/m0/s1
InChIKey
DIRGAGXDBYDWQB-BBJURYJCSA-N
Compound name
[(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.27313 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.28041 234.7
[M+Na]+ 735.26235 237.9
[M-H]- 711.26585 239.3
[M+NH4]+ 730.30695 266.1
[M+K]+ 751.23629 243.0
[M+H-H2O]+ 695.27039 236.7
[M+HCOO]- 757.27133 262.1
[M+CH3COO]- 771.28698 276.3
[M+Na-2H]- 733.24780 264.7
[M]+ 712.27258 244.7
[M]- 712.27368 244.7
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.