PubChemLite - Homoflemingin (C26H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

JLHKUFGKLAUMQZ-GMBHSJTJSA-N

Compound name

(E)-3-(2,5-dihydroxyphenyl)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-5-methoxyphenyl]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	206.9
[M+Na]+	461.19344	211.5
[M-H]-	437.19694	208.0
[M+NH4]+	456.23804	213.9
[M+K]+	477.16738	205.6
[M+H-H2O]+	421.20148	199.1
[M+HCOO]-	483.20242	219.9
[M+CH3COO]-	497.21807	226.5
[M+Na-2H]-	459.17889	199.4
[M]+	438.20367	208.9
[M]-	438.20477	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21150

206.9

[M+Na]+

461.19344

211.5

[M-H]-

437.19694

208.0

[M+NH4]+

456.23804

213.9

[M+K]+

477.16738

205.6

[M+H-H2O]+

421.20148

199.1

[M+HCOO]-

483.20242

219.9

[M+CH3COO]-

497.21807

226.5

[M+Na-2H]-

459.17889

199.4

[M]+

438.20367

208.9

[M]-

438.20477

208.9

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

Homoflemingin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe