CID 73555266

Ns00046831

Structural Information

Molecular Formula

C₂₁H₂₈O₃

SMILES

CC1C(C=C(C1=O)CC=CC=C)OC(=O)C2C(C2(C)C)C=C(C)C

InChI

InChI=1S/C21H28O3/c1-7-8-9-10-15-12-17(14(4)19(15)22)24-20(23)18-16(11-13(2)3)21(18,5)6/h7-9,11-12,14,16-18H,1,10H2,2-6H3

InChIKey

FSDCEPIKMINPET-UHFFFAOYSA-N

Compound name

(5-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 328.20386 Da
Monoisotopic Mass: 5.0
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]+	329.211136	173.9
[M+Na]+	351.193078	183.2
[M-H]-	327.196584	181.5
[M+NH4]+	346.237683	188.0
[M+K]+	367.167018	177.5
[M+H-H2O]+	311.201120	169.8
[M+HCOO]-	373.202061	193.1
[M+CH3COO]-	387.217711	215.1
[M+Na-2H]-	349.178526	169.9
[M]+	328.20331142	180.5
[M]-	328.20440858	180.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe