CID 5283240

Clavirin i

Structural Information

Molecular Formula
C17H22O4
SMILES
CCCCC/C=C\C[C@@]\1(C=CC(=O)/C1=C\C=O)OC(=O)C
InChI
InChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-10,12-13H,3-6,11H2,1-2H3/b8-7-,15-10+/t17-/m0/s1
InChIKey
GQEGEZIKMJIZMB-YSFYDQBUSA-N
Compound name
[(1S,5Z)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1518 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15908 167.8
[M+Na]+ 313.14102 174.7
[M-H]- 289.14452 170.8
[M+NH4]+ 308.18562 187.3
[M+K]+ 329.11496 170.9
[M+H-H2O]+ 273.14906 162.8
[M+HCOO]- 335.15000 189.8
[M+CH3COO]- 349.16565 200.3
[M+Na-2H]- 311.12647 167.7
[M]+ 290.15125 172.4
[M]- 290.15235 172.4
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.