CID 6444407

Spartidienedione

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@@H]1CC(=O)/C=C(\CC[C@H]1C(=O)C=C(C)C)/C
InChI
InChI=1S/C15H22O2/c1-10(2)7-15(17)14-6-5-11(3)8-13(16)9-12(14)4/h7-8,12,14H,5-6,9H2,1-4H3/b11-8-/t12-,14-/m1/s1
InChIKey
QSEXTUGQYXMUHW-YTYACIELSA-N
Compound name
(2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

234.16199 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 158.6
[M+Na]+ 257.15121 163.2
[M-H]- 233.15471 160.4
[M+NH4]+ 252.19581 166.9
[M+K]+ 273.12515 163.0
[M+H-H2O]+ 217.15925 155.2
[M+HCOO]- 279.16019 166.8
[M+CH3COO]- 293.17584 227.6
[M+Na-2H]- 255.13666 155.9
[M]+ 234.16144 157.9
[M]- 234.16254 157.9
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

patents stripe