CID 500881

(3as,10br)-10b,3a-dimethyl-1,2,3,5,7,8,10,10a,10b,10c,3a,5a-dodecahydro-5,8-dioxaacephenanthrylene-4,9-dione

Structural Information

Molecular Formula
C16H20O4
SMILES
C[C@]12CCC[C@]3([C@@H]1C(C=C4C2CC(=O)OC4)OC3=O)C
InChI
InChI=1S/C16H20O4/c1-15-4-3-5-16(2)13(15)11(20-14(16)18)6-9-8-19-12(17)7-10(9)15/h6,10-11,13H,3-5,7-8H2,1-2H3/t10?,11?,13-,15-,16+/m1/s1
InChIKey
KOIAEXUZBOCWNM-DUURNYLESA-N
Compound name
(1R,12S,16R)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-4,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.13617 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 159.2
[M+Na]+ 299.12539 166.7
[M-H]- 275.12889 165.1
[M+NH4]+ 294.16999 181.6
[M+K]+ 315.09933 165.2
[M+H-H2O]+ 259.13343 153.8
[M+HCOO]- 321.13437 170.3
[M+CH3COO]- 335.15002 170.8
[M+Na-2H]- 297.11084 164.6
[M]+ 276.13562 158.1
[M]- 276.13672 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.