Ns00117288 (C22H20O11)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C(=CO2)C4=CC=C(C=C4)O

InChI

InChI=1S/C22H20O11/c1-30-11-6-13-15(16(24)12(8-31-13)9-2-4-10(23)5-3-9)14(7-11)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)

InChIKey

CATNYWBROAUMSP-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-yl]oxyoxane-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]+	461.107836	202.1
[M+Na]+	483.089778	208.3
[M-H]-	459.093284	208.6
[M+NH4]+	478.134383	205.0
[M+K]+	499.063718	209.4
[M+H-H2O]+	443.097820	192.4
[M+HCOO]-	505.098761	211.6
[M+CH3COO]-	519.114411	228.6
[M+Na-2H]-	481.075226	201.8
[M]+	460.10001142	205.8
[M]-	460.10110858	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.107836

202.1

[M+Na]+

483.089778

208.3

[M-H]-

459.093284

208.6

[M+NH4]+

478.134383

205.0

[M+K]+

499.063718

209.4

[M+H-H2O]+

443.097820

192.4

[M+HCOO]-

505.098761

211.6

[M+CH3COO]-

519.114411

228.6

[M+Na-2H]-

481.075226

201.8

[M]+

460.10001142

205.8

[M]-

460.10110858

205.8

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

Ns00117288

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe