CID 168265220

16-nor-abieta-8,11,13-trien-3,7,15-trione

Structural Information

Molecular Formula
C19H22O3
SMILES
CC(=O)C1=CC2=C(C=C1)[C@]3(CCC(=O)C([C@@H]3CC2=O)(C)C)C
InChI
InChI=1S/C19H22O3/c1-11(20)12-5-6-14-13(9-12)15(21)10-16-18(2,3)17(22)7-8-19(14,16)4/h5-6,9,16H,7-8,10H2,1-4H3/t16-,19+/m0/s1
InChIKey
HHPILUMTADOTDN-QFBILLFUSA-N
Compound name
(4aS,10aR)-7-acetyl-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1569 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 166.3
[M+Na]+ 321.14612 175.1
[M-H]- 297.14962 171.5
[M+NH4]+ 316.19072 188.0
[M+K]+ 337.12006 171.1
[M+H-H2O]+ 281.15416 160.4
[M+HCOO]- 343.15510 181.2
[M+CH3COO]- 357.17075 207.8
[M+Na-2H]- 319.13157 169.5
[M]+ 298.15635 165.7
[M]- 298.15745 165.7
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.