PubChemLite - Leachianone b (C26H30O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1CC2=C(C=C(C3=C2OC(CC3=O)C4=C(C=C(C=C4)O)OC)O)OC1(C)C)C

InChI

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

InChIKey

QBFPWKGRQPYWRQ-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]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]+	439.21150	207.8
[M+Na]+	461.19344	214.9
[M-H]-	437.19694	214.7
[M+NH4]+	456.23804	217.7
[M+K]+	477.16738	212.8
[M+H-H2O]+	421.20148	199.2
[M+HCOO]-	483.20242	216.7
[M+CH3COO]-	497.21807	232.3
[M+Na-2H]-	459.17889	207.1
[M]+	438.20367	210.5
[M]-	438.20477	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21150

207.8

[M+Na]+

461.19344

214.9

[M-H]-

437.19694

214.7

[M+NH4]+

456.23804

217.7

[M+K]+

477.16738

212.8

[M+H-H2O]+

421.20148

199.2

[M+HCOO]-

483.20242

216.7

[M+CH3COO]-

497.21807

232.3

[M+Na-2H]-

459.17889

207.1

[M]+

438.20367

210.5

[M]-

438.20477

210.5

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

Leachianone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe