CID 5283268

Gummiferol

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

CC(=O)OC/C=C/C1C(O1)C2C(O2)C#CC#CC#CCO

InChI

InChI=1S/C16H14O5/c1-12(18)19-11-7-9-14-16(21-14)15-13(20-15)8-5-3-2-4-6-10-17/h7,9,13-17H,10-11H2,1H3/b9-7+

InChIKey

CVFDUGAXSFOYQC-VQHVLOKHSA-N

Compound name

[(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 286.08414 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]+	287.091416	153.2
[M+Na]+	309.073358	172.2
[M-H]-	285.076864	162.1
[M+NH4]+	304.117963	159.7
[M+K]+	325.047298	162.5
[M+H-H2O]+	269.081400	149.4
[M+HCOO]-	331.082341	159.9
[M+CH3COO]-	345.097991	236.7
[M+Na-2H]-	307.058806	156.6
[M]+	286.08359142	154.8
[M]-	286.08468858	154.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.