PubChemLite - 6-(2-carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside (C20H26O10)

Structural Information

Molecular Formula

SMILES

CC1(CC(=O)C2=C(O1)C=C(C(=C2)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C

InChI

InChI=1S/C20H26O10/c1-20(2)7-11(22)10-5-9(3-4-15(23)24)12(6-13(10)30-20)28-19-18(27)17(26)16(25)14(8-21)29-19/h5-6,14,16-19,21,25-27H,3-4,7-8H2,1-2H3,(H,23,24)

InChIKey

DSNULGSRJZPYOC-UHFFFAOYSA-N

Compound name

3-[2,2-dimethyl-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-chromen-6-yl]propanoic 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]+	427.15988	196.0
[M+Na]+	449.14182	201.0
[M-H]-	425.14532	198.1
[M+NH4]+	444.18642	202.9
[M+K]+	465.11576	201.5
[M+H-H2O]+	409.14986	189.5
[M+HCOO]-	471.15080	202.0
[M+CH3COO]-	485.16645	222.0
[M+Na-2H]-	447.12727	195.1
[M]+	426.15205	197.8
[M]-	426.15315	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.15988

196.0

[M+Na]+

449.14182

201.0

[M-H]-

425.14532

198.1

[M+NH4]+

444.18642

202.9

[M+K]+

465.11576

201.5

[M+H-H2O]+

409.14986

189.5

[M+HCOO]-

471.15080

202.0

[M+CH3COO]-

485.16645

222.0

[M+Na-2H]-

447.12727

195.1

[M]+

426.15205

197.8

[M]-

426.15315

197.8

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

6-(2-carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe