CID 131751483

Furomammea d

Structural Information

Molecular Formula

C₂₂H₂₈O₇

SMILES

CCCC1=CC(=O)OC2=C(C(=C3CC(OC3=C12)C(C)(C)OO)O)C(=O)CC(C)C

InChI

InChI=1S/C22H28O7/c1-6-7-12-9-16(24)28-21-17(12)20-13(10-15(27-20)22(4,5)29-26)19(25)18(21)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3

InChIKey

KTMGXZPJSXTUNM-UHFFFAOYSA-N

Compound name

2-(2-hydroperoxypropan-2-yl)-4-hydroxy-5-(3-methylbutanoyl)-9-propyl-2,3-dihydrofuro[2,3-f]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 404.1835 Da
Monoisotopic Mass: 4.0
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]+	405.190776	196.0
[M+Na]+	427.172718	203.2
[M-H]-	403.176224	200.4
[M+NH4]+	422.217323	207.3
[M+K]+	443.146658	202.8
[M+H-H2O]+	387.180760	191.0
[M+HCOO]-	449.181701	207.9
[M+CH3COO]-	463.197351	224.7
[M+Na-2H]-	425.158166	196.4
[M]+	404.18295142	204.3
[M]-	404.18404858	204.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe