PubChemLite - 5-deoxyhomoflemingin (C26H30O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C(=CC(=C1O)OC)C(=O)/C=C/C2=CC=CC=C2O)O)/C)C

InChI

InChI=1S/C26H30O5/c1-17(2)8-7-9-18(3)12-14-20-25(29)21(16-24(31-4)26(20)30)23(28)15-13-19-10-5-6-11-22(19)27/h5-6,8,10-13,15-16,27,29-30H,7,9,14H2,1-4H3/b15-13+,18-12+

InChIKey

YSYFTTIXVZNEHP-DDSGDGAWSA-N

Compound name

(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-5-methoxyphenyl]-3-(2-hydroxyphenyl)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]+	423.21660	204.4
[M+Na]+	445.19854	208.8
[M-H]-	421.20204	206.5
[M+NH4]+	440.24314	212.6
[M+K]+	461.17248	202.7
[M+H-H2O]+	405.20658	196.4
[M+HCOO]-	467.20752	218.8
[M+CH3COO]-	481.22317	224.9
[M+Na-2H]-	443.18399	197.9
[M]+	422.20877	206.4
[M]-	422.20987	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21660

204.4

[M+Na]+

445.19854

208.8

[M-H]-

421.20204

206.5

[M+NH4]+

440.24314

212.6

[M+K]+

461.17248

202.7

[M+H-H2O]+

405.20658

196.4

[M+HCOO]-

467.20752

218.8

[M+CH3COO]-

481.22317

224.9

[M+Na-2H]-

443.18399

197.9

[M]+

422.20877

206.4

[M]-

422.20987

206.4

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

5-deoxyhomoflemingin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe