Ns00117297 (C23H22O14)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C23H22O14/c1-33-11-3-7(4-12(34-2)14(11)25)20-17(28)15(26)13-9(24)5-8(6-10(13)36-20)35-23-19(30)16(27)18(29)21(37-23)22(31)32/h3-6,16,18-19,21,23-25,27-30H,1-2H3,(H,31,32)/t16-,18-,19+,21-,23?/m0/s1

InChIKey

CQWKAELUUGWHJF-FRMANSKWSA-N

Compound name

(2S,3S,4S,5R)-6-[3,5-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-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]+	523.108226	221.1
[M+Na]+	545.090168	225.6
[M-H]-	521.093674	217.9
[M+NH4]+	540.134773	222.8
[M+K]+	561.064108	219.1
[M+H-H2O]+	505.098210	204.7
[M+HCOO]-	567.099151	225.0
[M+CH3COO]-	581.114801	241.6
[M+Na-2H]-	543.075616	242.6
[M]+	522.10040142	231.8
[M]-	522.10149858	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.108226

221.1

[M+Na]+

545.090168

225.6

[M-H]-

521.093674

217.9

[M+NH4]+

540.134773

222.8

[M+K]+

561.064108

219.1

[M+H-H2O]+

505.098210

204.7

[M+HCOO]-

567.099151

225.0

[M+CH3COO]-

581.114801

241.6

[M+Na-2H]-

543.075616

242.6

[M]+

522.10040142

231.8

[M]-

522.10149858

231.8

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

Ns00117297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe