PubChemLite - Lupinisoflavone j (C25H26O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C4C(=C(C=C3)O)CC(O4)C(C)(C)O)O)C

InChI

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

InChIKey

AVOHHZOBQWRXGN-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-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	205.8
[M+Na]+	461.15707	213.9
[M-H]-	437.16057	211.6
[M+NH4]+	456.20167	214.4
[M+K]+	477.13101	211.3
[M+H-H2O]+	421.16511	200.0
[M+HCOO]-	483.16605	215.8
[M+CH3COO]-	497.18170	227.4
[M+Na-2H]-	459.14252	205.5
[M]+	438.16730	210.5
[M]-	438.16840	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17513

205.8

[M+Na]+

461.15707

213.9

[M-H]-

437.16057

211.6

[M+NH4]+

456.20167

214.4

[M+K]+

477.13101

211.3

[M+H-H2O]+

421.16511

200.0

[M+HCOO]-

483.16605

215.8

[M+CH3COO]-

497.18170

227.4

[M+Na-2H]-

459.14252

205.5

[M]+

438.16730

210.5

[M]-

438.16840

210.5

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

Lupinisoflavone j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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