PubChemLite - 4'-o-methyldiplacone (C26H30O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)OC)O)O)/C)C

InChI

InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-19(27)13-24-25(26(18)30)21(29)14-23(32-24)17-9-11-22(31-4)20(28)12-17/h6,8-9,11-13,23,27-28,30H,5,7,10,14H2,1-4H3/b16-8+

InChIKey

FVUVHWPNLPHERN-LZYBPNLTSA-N

Compound name

6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-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]+	439.21150	208.1
[M+Na]+	461.19344	213.3
[M-H]-	437.19694	211.9
[M+NH4]+	456.23804	215.5
[M+K]+	477.16738	209.1
[M+H-H2O]+	421.20148	199.8
[M+HCOO]-	483.20242	219.1
[M+CH3COO]-	497.21807	229.6
[M+Na-2H]-	459.17889	203.6
[M]+	438.20367	210.3
[M]-	438.20477	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21150

208.1

[M+Na]+

461.19344

213.3

[M-H]-

437.19694

211.9

[M+NH4]+

456.23804

215.5

[M+K]+

477.16738

209.1

[M+H-H2O]+

421.20148

199.8

[M+HCOO]-

483.20242

219.1

[M+CH3COO]-

497.21807

229.6

[M+Na-2H]-

459.17889

203.6

[M]+

438.20367

210.3

[M]-

438.20477

210.3

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

4'-o-methyldiplacone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe