CID 5358982

Peroxycostunolide

Structural Information

Molecular Formula

C₁₅H₂₀O₄

SMILES

C/C/1=C\C2C(CCC(=C)C(CC1)OO)C(=C)C(=O)O2

InChI

InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+

InChIKey

IXRHWRRLTANMPL-CMDGGOBGSA-N

Compound name

(10E)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 264.13617 Da
Monoisotopic Mass: 1.1
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	156.1
[M+Na]+	287.125388	163.5
[M-H]-	263.128894	157.4
[M+NH4]+	282.169993	171.7
[M+K]+	303.099328	161.7
[M+H-H2O]+	247.133430	155.0
[M+HCOO]-	309.134371	172.1
[M+CH3COO]-	323.150021	191.5
[M+Na-2H]-	285.110836	155.4
[M]+	264.13562142	151.9
[M]-	264.13671858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.