PubChemLite - Lupinisoflavone l (C25H24O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=C(C5=C(C=C4)OC(C5)C(C)(C)O)O)C

InChI

InChI=1S/C25H24O7/c1-24(2)8-7-13-17(32-24)10-18-20(22(13)27)23(28)15(11-30-18)12-5-6-16-14(21(12)26)9-19(31-16)25(3,4)29/h5-8,10-11,19,26-27,29H,9H2,1-4H3

InChIKey

KEWUZAKGUIPPDR-UHFFFAOYSA-N

Compound name

5-hydroxy-7-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-2,2-dimethylpyrano[3,2-g]chromen-6-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]+	437.15948	203.8
[M+Na]+	459.14142	214.1
[M-H]-	435.14492	212.7
[M+NH4]+	454.18602	214.7
[M+K]+	475.11536	213.2
[M+H-H2O]+	419.14946	197.4
[M+HCOO]-	481.15040	213.2
[M+CH3COO]-	495.16605	213.5
[M+Na-2H]-	457.12687	208.2
[M]+	436.15165	210.0
[M]-	436.15275	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.15948

203.8

[M+Na]+

459.14142

214.1

[M-H]-

435.14492

212.7

[M+NH4]+

454.18602

214.7

[M+K]+

475.11536

213.2

[M+H-H2O]+

419.14946

197.4

[M+HCOO]-

481.15040

213.2

[M+CH3COO]-

495.16605

213.5

[M+Na-2H]-

457.12687

208.2

[M]+

436.15165

210.0

[M]-

436.15275

210.0

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

Lupinisoflavone l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe