PubChemLite - 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methyl-3-butenyl)phenyl]-6-(2-hydroxy-3-methyl-3-butenyl)-4h-1-benzopyran-4-one (C25H26O7)

Structural Information

Molecular Formula

SMILES

CC(=C)C(CC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)O

InChI

InChI=1S/C25H26O7/c1-12(2)18(27)8-15-7-14(5-6-17(15)26)22-11-21(30)24-23(32-22)10-20(29)16(25(24)31)9-19(28)13(3)4/h5-7,10-11,18-19,26-29,31H,1,3,8-9H2,2,4H3

InChIKey

ODSBLPWPWDEDKQ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-6-(2-hydroxy-3-methylbut-3-enyl)chromen-4-one

Related CIDs

2D Structure

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]+	439.17513	204.2
[M+Na]+	461.15707	209.6
[M-H]-	437.16057	206.3
[M+NH4]+	456.20167	209.8
[M+K]+	477.13101	206.4
[M+H-H2O]+	421.16511	196.5
[M+HCOO]-	483.16605	213.4
[M+CH3COO]-	497.18170	227.9
[M+Na-2H]-	459.14252	199.0
[M]+	438.16730	205.7
[M]-	438.16840	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17513

204.2

[M+Na]+

461.15707

209.6

[M-H]-

437.16057

206.3

[M+NH4]+

456.20167

209.8

[M+K]+

477.13101

206.4

[M+H-H2O]+

421.16511

196.5

[M+HCOO]-

483.16605

213.4

[M+CH3COO]-

497.18170

227.9

[M+Na-2H]-

459.14252

199.0

[M]+

438.16730

205.7

[M]-

438.16840

205.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methyl-3-butenyl)phenyl]-6-(2-hydroxy-3-methyl-3-butenyl)-4h-1-benzopyran-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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