PubChemLite - Antiarone d (C26H30O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1OC)O)/C=C/C(=O)C2=C(C=C(C(=C2O)CC=C(C)C)O)O)C

InChI

InChI=1S/C26H30O6/c1-15(2)6-10-18-17(9-13-21(28)26(18)32-5)8-12-20(27)24-23(30)14-22(29)19(25(24)31)11-7-16(3)4/h6-9,12-14,28-31H,10-11H2,1-5H3/b12-8+

InChIKey

AWQHQBODZIONFW-XYOKQWHBSA-N

Compound name

(E)-3-[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl]-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-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	206.0
[M+Na]+	461.19344	211.5
[M-H]-	437.19694	207.5
[M+NH4]+	456.23804	213.3
[M+K]+	477.16738	205.8
[M+H-H2O]+	421.20148	198.5
[M+HCOO]-	483.20242	219.0
[M+CH3COO]-	497.21807	227.9
[M+Na-2H]-	459.17889	198.0
[M]+	438.20367	208.5
[M]-	438.20477	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21150

206.0

[M+Na]+

461.19344

211.5

[M-H]-

437.19694

207.5

[M+NH4]+

456.23804

213.3

[M+K]+

477.16738

205.8

[M+H-H2O]+

421.20148

198.5

[M+HCOO]-

483.20242

219.0

[M+CH3COO]-

497.21807

227.9

[M+Na-2H]-

459.17889

198.0

[M]+

438.20367

208.5

[M]-

438.20477

208.5

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

Antiarone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe