PubChemLite - Ns00117846 (C22H20O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C2=C(C(=O)C3=CC=CC=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C22H20O10/c1-29-12-8-4-3-7-11(12)18-19(14(23)10-6-2-5-9-13(10)30-18)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1

InChIKey

ZFLCKQJYDYZRPD-XTLXVGOWSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-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]+	445.11293	199.2
[M+Na]+	467.09487	205.4
[M-H]-	443.09837	206.6
[M+NH4]+	462.13947	203.3
[M+K]+	483.06881	206.0
[M+H-H2O]+	427.10291	189.4
[M+HCOO]-	489.10385	210.1
[M+CH3COO]-	503.11950	226.1
[M+Na-2H]-	465.08032	199.6
[M]+	444.10510	202.7
[M]-	444.10620	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.11293

199.2

[M+Na]+

467.09487

205.4

[M-H]-

443.09837

206.6

[M+NH4]+

462.13947

203.3

[M+K]+

483.06881

206.0

[M+H-H2O]+

427.10291

189.4

[M+HCOO]-

489.10385

210.1

[M+CH3COO]-

503.11950

226.1

[M+Na-2H]-

465.08032

199.6

[M]+

444.10510

202.7

[M]-

444.10620

202.7

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

Ns00117846

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe