CID 500886

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

Structural Information

Molecular Formula
C16H18O4
SMILES
C[C@]12CCC[C@]3([C@@H]1C(C=C4C2=CC(=O)OC4)OC3=O)C
InChI
InChI=1S/C16H18O4/c1-15-4-3-5-16(2)13(15)11(20-14(16)18)6-9-8-19-12(17)7-10(9)15/h6-7,11,13H,3-5,8H2,1-2H3/t11?,13-,15-,16+/m1/s1
InChIKey
CADKOFRWMORBOD-VFGUYGFMSA-N
Compound name
(1S,12S,16R)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.1205 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.127776 157.9
[M+Na]+ 297.109718 166.5
[M-H]- 273.113224 164.2
[M+NH4]+ 292.154323 180.5
[M+K]+ 313.083658 164.8
[M+H-H2O]+ 257.117760 152.4
[M+HCOO]- 319.118701 170.5
[M+CH3COO]- 333.134351 170.1
[M+Na-2H]- 295.095166 164.3
[M]+ 274.11995142 158.2
[M]- 274.12104858 158.2
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.