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]+ 275.12778 157.9
[M+Na]+ 297.10972 166.5
[M-H]- 273.11322 164.2
[M+NH4]+ 292.15432 180.5
[M+K]+ 313.08366 164.8
[M+H-H2O]+ 257.11776 152.4
[M+HCOO]- 319.11870 170.5
[M+CH3COO]- 333.13435 170.1
[M+Na-2H]- 295.09517 164.3
[M]+ 274.11995 158.2
[M]- 274.12105 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.