PubChemLite - 3,4-hexahydroxydiphenoylarabinose (C19H16O13)

Structural Information

Molecular Formula

SMILES

C1C2C(C(C(O1)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O

InChI

InChI=1S/C19H16O13/c20-6-1-4-9(13(24)11(6)22)10-5(2-7(21)12(23)14(10)25)18(28)32-16-8(31-17(4)27)3-30-19(29)15(16)26/h1-2,8,15-16,19-26,29H,3H2

InChIKey

ZKBLUASIGJJVPP-UHFFFAOYSA-N

Compound name

3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

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]+	453.06636	224.7
[M+Na]+	475.04830	228.0
[M-H]-	451.05180	217.8
[M+NH4]+	470.09290	224.6
[M+K]+	491.02224	220.1
[M+H-H2O]+	435.05634	213.1
[M+HCOO]-	497.05728	226.8
[M+CH3COO]-	511.07293	223.9
[M+Na-2H]-	473.03375	241.8
[M]+	452.05853	229.1
[M]-	452.05963	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.06636

224.7

[M+Na]+

475.04830

228.0

[M-H]-

451.05180

217.8

[M+NH4]+

470.09290

224.6

[M+K]+

491.02224

220.1

[M+H-H2O]+

435.05634

213.1

[M+HCOO]-

497.05728

226.8

[M+CH3COO]-

511.07293

223.9

[M+Na-2H]-

473.03375

241.8

[M]+

452.05853

229.1

[M]-

452.05963

229.1

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

3,4-hexahydroxydiphenoylarabinose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe