CID 14433034

Isomarasmone

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1(C2CC=C3COC4C3C2(C(CC1=O)O)C(=O)O4)C
InChI
InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8,10-12,17H,4-6H2,1-2H3
InChIKey
UUOCODHGILANAP-UHFFFAOYSA-N
Compound name
2-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-4,14-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

278.11542 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 158.4
[M+Na]+ 301.10464 167.3
[M+NH4]+ 296.14924 169.4
[M+K]+ 317.07858 163.4
[M-H]- 277.10814 161.3
[M+Na-2H]- 299.09009 158.9
[M]+ 278.11487 160.6
[M]- 278.11597 160.6
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.