CID 131752058

Refchem:1093165

Structural Information

Molecular Formula

C₁₉H₃₀O₇

SMILES

CC1=CC(=O)CC(C1/C=C/C(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C

InChI

InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+

InChIKey

SZOPSAFLRCYJCX-AATRIKPKSA-N

Compound name

3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 370.19916 Da
Monoisotopic Mass: 0.0
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]+	371.206436	186.6
[M+Na]+	393.188378	191.2
[M-H]-	369.191884	188.1
[M+NH4]+	388.232983	197.4
[M+K]+	409.162318	189.4
[M+H-H2O]+	353.196420	181.3
[M+HCOO]-	415.197361	195.6
[M+CH3COO]-	429.213011	212.4
[M+Na-2H]-	391.173826	182.7
[M]+	370.19861142	185.2
[M]-	370.19970858	185.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.