Ns00117418 (C22H20O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C22H20O12/c1-31-13-6-8(2-5-11(13)24)18-19(14(25)10-4-3-9(23)7-12(10)32-18)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-24,26-28H,1H3,(H,29,30)/t15-,16-,17+,20-,22?/m0/s1

InChIKey

IEYYAUPNGATRNW-XTLXVGOWSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-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]+	477.102776	205.2
[M+Na]+	499.084718	211.1
[M-H]-	475.088224	210.6
[M+NH4]+	494.129323	206.8
[M+K]+	515.058658	212.8
[M+H-H2O]+	459.092760	195.5
[M+HCOO]-	521.093701	213.1
[M+CH3COO]-	535.109351	231.4
[M+Na-2H]-	497.070166	204.0
[M]+	476.09495142	209.1
[M]-	476.09604858	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.102776

205.2

[M+Na]+

499.084718

211.1

[M-H]-

475.088224

210.6

[M+NH4]+

494.129323

206.8

[M+K]+

515.058658

212.8

[M+H-H2O]+

459.092760

195.5

[M+HCOO]-

521.093701

213.1

[M+CH3COO]-

535.109351

231.4

[M+Na-2H]-

497.070166

204.0

[M]+

476.09495142

209.1

[M]-

476.09604858

209.1

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

Ns00117418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe