PubChemLite - 76502-76-6 (C22H26O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C22H26O11/c1-30-16-4-9(2-3-12(16)24)21-14(26)7-11-13(25)5-10(6-15(11)32-21)31-22-20(29)19(28)18(27)17(8-23)33-22/h2-6,14,17-29H,7-8H2,1H3/t14-,17-,18-,19+,20-,21-,22-/m1/s1

InChIKey

NSWUFLQDWPOETD-UHGNYUERSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-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]+	467.15480	207.2
[M+Na]+	489.13674	211.2
[M-H]-	465.14024	210.4
[M+NH4]+	484.18134	209.0
[M+K]+	505.11068	211.8
[M+H-H2O]+	449.14478	198.1
[M+HCOO]-	511.14572	211.4
[M+CH3COO]-	525.16137	227.6
[M+Na-2H]-	487.12219	204.9
[M]+	466.14697	207.5
[M]-	466.14807	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.15480

207.2

[M+Na]+

489.13674

211.2

[M-H]-

465.14024

210.4

[M+NH4]+

484.18134

209.0

[M+K]+

505.11068

211.8

[M+H-H2O]+

449.14478

198.1

[M+HCOO]-

511.14572

211.4

[M+CH3COO]-

525.16137

227.6

[M+Na-2H]-

487.12219

204.9

[M]+

466.14697

207.5

[M]-

466.14807

207.5

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

76502-76-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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