PubChemLite - Vialinin a (C34H26O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5

InChI

InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2

InChIKey

NOJUKCRPSUMHQQ-UHFFFAOYSA-N

Compound name

[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate

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]+	563.17008	239.7
[M+Na]+	585.15202	255.7
[M+NH4]+	580.19662	243.5
[M+K]+	601.12596	248.1
[M-H]-	561.15552	247.5
[M+Na-2H]-	583.13747	249.5
[M]+	562.16225	244.3
[M]-	562.16335	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.17008

239.7

[M+Na]+

585.15202

255.7

[M+NH4]+

580.19662

243.5

[M+K]+

601.12596

248.1

[M-H]-

561.15552

247.5

[M+Na-2H]-

583.13747

249.5

[M]+

562.16225

244.3

[M]-

562.16335

244.3

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

Vialinin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe