CID 5281543

Isoplumericin

Structural Information

Molecular Formula
C15H14O6
SMILES
C/C=C\1/[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O
InChI
InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1
InChIKey
VFXXNAVZODKBIW-SIEBBUFOSA-N
Compound name
methyl (1S,4S,8R,10S,11Z,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

123
Patents

290.07904 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08632 160.1
[M+Na]+ 313.06826 169.0
[M-H]- 289.07176 168.7
[M+NH4]+ 308.11286 182.0
[M+K]+ 329.04220 169.6
[M+H-H2O]+ 273.07630 159.1
[M+HCOO]- 335.07724 176.5
[M+CH3COO]- 349.09289 173.5
[M+Na-2H]- 311.05371 162.6
[M]+ 290.07849 166.4
[M]- 290.07959 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.