CID 13889981

Umbellifolide

Structural Information

Molecular Formula
C15H20O4
SMILES
CC(=O)CCCC1(CC2C(CC1=O)C(=C)C(=O)O2)C
InChI
InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3
InChIKey
MIRSLSRVCIOISZ-UHFFFAOYSA-N
Compound name
6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

264.13617 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 157.7
[M+Na]+ 287.12539 165.2
[M-H]- 263.12889 162.4
[M+NH4]+ 282.16999 178.2
[M+K]+ 303.09933 163.2
[M+H-H2O]+ 247.13343 153.9
[M+HCOO]- 309.13437 174.7
[M+CH3COO]- 323.15002 198.5
[M+Na-2H]- 285.11084 158.6
[M]+ 264.13562 158.4
[M]- 264.13672 158.4
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

patents stripe