CID 10071695

Cannflavin a

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O)/C)C

InChI

InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+

InChIKey

MWGFICMOCSIQMV-LZYBPNLTSA-N

Compound name

6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Related CIDs

2D Structure

1
Annotation Hits: 15
References: 754
Patents: 436.1886 Da
Monoisotopic Mass: 6.4
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]+	437.19588	207.3
[M+Na]+	459.17782	214.4
[M-H]-	435.18132	211.9
[M+NH4]+	454.22242	214.9
[M+K]+	475.15176	210.0
[M+H-H2O]+	419.18586	198.7
[M+HCOO]-	481.18680	221.1
[M+CH3COO]-	495.20245	228.9
[M+Na-2H]-	457.16327	204.4
[M]+	436.18805	212.2
[M]-	436.18915	212.2

Literature stripe

Patent stripe