Ns00117449 (C22H20O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C22H20O13/c1-32-8-5-11(25)13-12(6-8)33-18(7-2-3-9(23)10(24)4-7)19(14(13)26)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22?/m0/s1

InChIKey

JKFUJEONKRJCFG-XTLXVGOWSA-N

Compound name

(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-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]+	493.097676	208.3
[M+Na]+	515.079618	214.0
[M-H]-	491.083124	212.6
[M+NH4]+	510.124223	208.6
[M+K]+	531.053558	216.4
[M+H-H2O]+	475.087660	198.5
[M+HCOO]-	537.088601	214.6
[M+CH3COO]-	551.104251	234.4
[M+Na-2H]-	513.065066	206.4
[M]+	492.08985142	212.4
[M]-	492.09094858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.097676

208.3

[M+Na]+

515.079618

214.0

[M-H]-

491.083124

212.6

[M+NH4]+

510.124223

208.6

[M+K]+

531.053558

216.4

[M+H-H2O]+

475.087660

198.5

[M+HCOO]-

537.088601

214.6

[M+CH3COO]-

551.104251

234.4

[M+Na-2H]-

513.065066

206.4

[M]+

492.08985142

212.4

[M]-

492.09094858

212.4

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

Ns00117449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe