PubChemLite - 9,10-dihydro-8-hydroxy-10-methyl-8h-pyrano[2,3-h]epicatechin (C19H20O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H](OC2=C1C3=C(C[C@H]([C@H](O3)C4=CC(=C(C=C4)O)O)O)C(=C2)O)O

InChI

InChI=1S/C19H20O7/c1-8-4-16(24)25-15-7-12(21)10-6-14(23)18(26-19(10)17(8)15)9-2-3-11(20)13(22)5-9/h2-3,5,7-8,14,16,18,20-24H,4,6H2,1H3/t8-,14-,16+,18-/m1/s1

InChIKey

KLFQXCVGEVYPOF-FMSUVHIHSA-N

Compound name

(2R,3R,8S,10R)-2-(3,4-dihydroxyphenyl)-10-methyl-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,8-triol

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]+	361.12818	182.9
[M+Na]+	383.11012	190.2
[M-H]-	359.11362	186.8
[M+NH4]+	378.15472	192.0
[M+K]+	399.08406	188.1
[M+H-H2O]+	343.11816	175.5
[M+HCOO]-	405.11910	190.6
[M+CH3COO]-	419.13475	191.4
[M+Na-2H]-	381.09557	184.7
[M]+	360.12035	181.6
[M]-	360.12145	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.12818

182.9

[M+Na]+

383.11012

190.2

[M-H]-

359.11362

186.8

[M+NH4]+

378.15472

192.0

[M+K]+

399.08406

188.1

[M+H-H2O]+

343.11816

175.5

[M+HCOO]-

405.11910

190.6

[M+CH3COO]-

419.13475

191.4

[M+Na-2H]-

381.09557

184.7

[M]+

360.12035

181.6

[M]-

360.12145

181.6

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

9,10-dihydro-8-hydroxy-10-methyl-8h-pyrano[2,3-h]epicatechin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe