PubChemLite - Chembl4439254 (C21H24O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-16-9-13(24)6-7-14(16)15(25)8-3-11-1-4-12(23)5-2-11/h1-2,4-7,9,17-24,26-28H,3,8,10H2/t17-,18-,19+,20-,21-/m1/s1

InChIKey

XDMZEVSBCIGCMT-YMQHIKHWSA-N

Compound name

3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one

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]+	421.14931	196.0
[M+Na]+	443.13125	199.6
[M-H]-	419.13475	198.5
[M+NH4]+	438.17585	200.2
[M+K]+	459.10519	197.6
[M+H-H2O]+	403.13929	187.2
[M+HCOO]-	465.14023	205.4
[M+CH3COO]-	479.15588	216.8
[M+Na-2H]-	441.11670	192.8
[M]+	420.14148	195.0
[M]-	420.14258	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.14931

196.0

[M+Na]+

443.13125

199.6

[M-H]-

419.13475

198.5

[M+NH4]+

438.17585

200.2

[M+K]+

459.10519

197.6

[M+H-H2O]+

403.13929

187.2

[M+HCOO]-

465.14023

205.4

[M+CH3COO]-

479.15588

216.8

[M+Na-2H]-

441.11670

192.8

[M]+

420.14148

195.0

[M]-

420.14258

195.0

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

Chembl4439254

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe