PubChemLite - Mulberrofuran d (C29H34O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)/C)C

InChI

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

InChIKey

WCJPAQJEARHLGS-KEBDBYFISA-N

Compound name

5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(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.

Mulberrofuran d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe