PubChemLite - Lupinisolone c (C25H26O7)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

MSUIWRTZOBLKNX-UHFFFAOYSA-N

Compound name

3-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,7-dihydroxy-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	206.6
[M+Na]+	461.15707	215.6
[M-H]-	437.16057	212.1
[M+NH4]+	456.20167	215.4
[M+K]+	477.13101	213.2
[M+H-H2O]+	421.16511	198.4
[M+HCOO]-	483.16605	215.7
[M+CH3COO]-	497.18170	228.8
[M+Na-2H]-	459.14252	206.9
[M]+	438.16730	210.3
[M]-	438.16840	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17513

206.6

[M+Na]+

461.15707

215.6

[M-H]-

437.16057

212.1

[M+NH4]+

456.20167

215.4

[M+K]+

477.13101

213.2

[M+H-H2O]+

421.16511

198.4

[M+HCOO]-

483.16605

215.7

[M+CH3COO]-

497.18170

228.8

[M+Na-2H]-

459.14252

206.9

[M]+

438.16730

210.3

[M]-

438.16840

210.3

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

Lupinisolone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe