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: 1
Patents: 264.13617 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	265.143446	157.7
[M+Na]+	287.125388	165.2
[M-H]-	263.128894	162.4
[M+NH4]+	282.169993	178.2
[M+K]+	303.099328	163.2
[M+H-H2O]+	247.133430	153.9
[M+HCOO]-	309.134371	174.7
[M+CH3COO]-	323.150021	198.5
[M+Na-2H]-	285.110836	158.6
[M]+	264.13562142	158.4
[M]-	264.13671858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe