PubChemLite - 3'-methoxylupinifolin (C26H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C

InChI

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

InChIKey

NACCPUJWYYFCBC-UHFFFAOYSA-N

Compound name

5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[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]+	437.19588	207.3
[M+Na]+	459.17782	215.3
[M-H]-	435.18132	214.5
[M+NH4]+	454.22242	217.2
[M+K]+	475.15176	213.1
[M+H-H2O]+	419.18586	198.5
[M+HCOO]-	481.18680	217.6
[M+CH3COO]-	495.20245	231.9
[M+Na-2H]-	457.16327	207.4
[M]+	436.18805	211.3
[M]-	436.18915	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19588

207.3

[M+Na]+

459.17782

215.3

[M-H]-

435.18132

214.5

[M+NH4]+

454.22242

217.2

[M+K]+

475.15176

213.1

[M+H-H2O]+

419.18586

198.5

[M+HCOO]-

481.18680

217.6

[M+CH3COO]-

495.20245

231.9

[M+Na-2H]-

457.16327

207.4

[M]+

436.18805

211.3

[M]-

436.18915

211.3

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

3'-methoxylupinifolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe