PubChemLite - Mulberranol (C25H26O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(OC2=CC3=C(CC(O3)C(C)(C)O)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C

InChI

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

InChIKey

FMKONXHUEWRDEL-UHFFFAOYSA-N

Compound name

7-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-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.

Mulberranol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe