PubChemLite - Rumexoside (C20H22O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O

InChI

InChI=1S/C20H22O10/c1-7-3-9-4-10(19(27)28)5-11(14(9)16(24)13(7)8(2)22)29-20-18(26)17(25)15(23)12(6-21)30-20/h3-5,12,15,17-18,20-21,23-26H,6H2,1-2H3,(H,27,28)

InChIKey

GPYNRGVKMWCYIE-UHFFFAOYSA-N

Compound name

6-acetyl-5-hydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid

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]+	423.12858	193.3
[M+Na]+	445.11052	198.7
[M-H]-	421.11402	194.2
[M+NH4]+	440.15512	199.0
[M+K]+	461.08446	198.3
[M+H-H2O]+	405.11856	186.1
[M+HCOO]-	467.11950	200.5
[M+CH3COO]-	481.13515	222.0
[M+Na-2H]-	443.09597	189.5
[M]+	422.12075	194.5
[M]-	422.12185	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.12858

193.3

[M+Na]+

445.11052

198.7

[M-H]-

421.11402

194.2

[M+NH4]+

440.15512

199.0

[M+K]+

461.08446

198.3

[M+H-H2O]+

405.11856

186.1

[M+HCOO]-

467.11950

200.5

[M+CH3COO]-

481.13515

222.0

[M+Na-2H]-

443.09597

189.5

[M]+

422.12075

194.5

[M]-

422.12185

194.5

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

Rumexoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe