PubChemLite - Lakoochin b (C29H34O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C=C(C(=C1C2=CC3=C(O2)C=C(C=C3)O)CC=C(C)C)O)O)/C)C

InChI

InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(32)17-25(31)23(13-9-19(3)4)29(24)28-15-21-11-12-22(30)16-27(21)33-28/h7,9-12,15-17,30-32H,6,8,13-14H2,1-5H3/b20-10+

InChIKey

SYIDABHGIYOYPG-KEBDBYFISA-N

Compound name

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol

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]+	447.25298	216.3
[M+Na]+	469.23492	222.3
[M-H]-	445.23842	220.8
[M+NH4]+	464.27952	225.6
[M+K]+	485.20886	215.8
[M+H-H2O]+	429.24296	209.2
[M+HCOO]-	491.24390	230.2
[M+CH3COO]-	505.25955	231.1
[M+Na-2H]-	467.22037	209.6
[M]+	446.24515	220.5
[M]-	446.24625	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.25298

216.3

[M+Na]+

469.23492

222.3

[M-H]-

445.23842

220.8

[M+NH4]+

464.27952

225.6

[M+K]+

485.20886

215.8

[M+H-H2O]+

429.24296

209.2

[M+HCOO]-

491.24390

230.2

[M+CH3COO]-

505.25955

231.1

[M+Na-2H]-

467.22037

209.6

[M]+

446.24515

220.5

[M]-

446.24625

220.5

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

Lakoochin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe