PubChemLite - Iriflophenone 3-c-glucoside (C19H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1

InChIKey

BZYKNVLTMWYEFA-ZJKJAXBQSA-N

Compound name

(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone

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]+	409.11293	191.6
[M+Na]+	431.09487	196.6
[M-H]-	407.09837	192.6
[M+NH4]+	426.13947	195.4
[M+K]+	447.06881	194.9
[M+H-H2O]+	391.10291	183.7
[M+HCOO]-	453.10385	198.7
[M+CH3COO]-	467.11950	213.7
[M+Na-2H]-	429.08032	187.3
[M]+	408.10510	189.0
[M]-	408.10620	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.11293

191.6

[M+Na]+

431.09487

196.6

[M-H]-

407.09837

192.6

[M+NH4]+

426.13947

195.4

[M+K]+

447.06881

194.9

[M+H-H2O]+

391.10291

183.7

[M+HCOO]-

453.10385

198.7

[M+CH3COO]-

467.11950

213.7

[M+Na-2H]-

429.08032

187.3

[M]+

408.10510

189.0

[M]-

408.10620

189.0

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

Iriflophenone 3-c-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe