PubChemLite - Schembl15053123 (C22H20O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)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

VVZWHOMBDMMRSC-XTLXVGOWSA-N

Compound name

(2S,3S,4S,5R)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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]+	493.09768	208.3
[M+Na]+	515.07962	214.0
[M-H]-	491.08312	212.6
[M+NH4]+	510.12422	208.6
[M+K]+	531.05356	216.4
[M+H-H2O]+	475.08766	198.5
[M+HCOO]-	537.08860	214.6
[M+CH3COO]-	551.10425	234.4
[M+Na-2H]-	513.06507	206.4
[M]+	492.08985	212.4
[M]-	492.09095	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.09768

208.3

[M+Na]+

515.07962

214.0

[M-H]-

491.08312

212.6

[M+NH4]+

510.12422

208.6

[M+K]+

531.05356

216.4

[M+H-H2O]+

475.08766

198.5

[M+HCOO]-

537.08860

214.6

[M+CH3COO]-

551.10425

234.4

[M+Na-2H]-

513.06507

206.4

[M]+

492.08985

212.4

[M]-

492.09095

212.4

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

Schembl15053123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe