PubChemLite - Isosophoranone (C26H30O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1OC)C2COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C

InChI

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

InChIKey

ARNVYCOTFWJTBS-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-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	207.8
[M+Na]+	461.19344	213.9
[M-H]-	437.19694	212.0
[M+NH4]+	456.23804	215.5
[M+K]+	477.16738	209.9
[M+H-H2O]+	421.20148	199.8
[M+HCOO]-	483.20242	218.8
[M+CH3COO]-	497.21807	231.1
[M+Na-2H]-	459.17889	202.7
[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

213.9

[M-H]-

437.19694

212.0

[M+NH4]+

456.23804

215.5

[M+K]+

477.16738

209.9

[M+H-H2O]+

421.20148

199.8

[M+HCOO]-

483.20242

218.8

[M+CH3COO]-

497.21807

231.1

[M+Na-2H]-

459.17889

202.7

[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.

Isosophoranone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe