PubChemLite - Nsc650721 (C36H34O6)

Structural Information

Molecular Formula

SMILES

C=CCC1=CC=C(C=C1)OC2=C(C3=C(C(C(O3)CO)C4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O)C(=C2)CC=C)O

InChI

InChI=1S/C36H34O6/c1-4-7-22-10-14-26(15-11-22)41-31-20-24(9-6-3)34-33(32(21-37)42-36(34)35(31)40)25-13-17-30(39)28(19-25)27-18-23(8-5-2)12-16-29(27)38/h4-6,10-20,32-33,37-40H,1-3,7-9,21H2

InChIKey

YGUKSKZCBFPXIC-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-2-(hydroxymethyl)-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)-2,3-dihydro-1-benzofuran-7-ol

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]+	563.24281	243.3
[M+Na]+	585.22475	249.1
[M-H]-	561.22825	252.7
[M+NH4]+	580.26935	246.1
[M+K]+	601.19869	241.6
[M+H-H2O]+	545.23279	232.9
[M+HCOO]-	607.23373	255.5
[M+CH3COO]-	621.24938	252.1
[M+Na-2H]-	583.21020	235.9
[M]+	562.23498	246.1
[M]-	562.23608	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.24281

243.3

[M+Na]+

585.22475

249.1

[M-H]-

561.22825

252.7

[M+NH4]+

580.26935

246.1

[M+K]+

601.19869

241.6

[M+H-H2O]+

545.23279

232.9

[M+HCOO]-

607.23373

255.5

[M+CH3COO]-

621.24938

252.1

[M+Na-2H]-

583.21020

235.9

[M]+

562.23498

246.1

[M]-

562.23608

246.1

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

Nsc650721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe