PubChemLite - Ns00117400 (C22H20O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)OC(=C(C2=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C22H20O9/c1-10-7-8-13-12(9-10)14(23)19(18(29-13)11-5-3-2-4-6-11)30-22-17(26)15(24)16(25)20(31-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1

InChIKey

HQLXUDIGPIDYSU-XTLXVGOWSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methyl-4-oxo-2-phenylchromen-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]+	429.11800	197.4
[M+Na]+	451.09994	204.1
[M-H]-	427.10344	204.9
[M+NH4]+	446.14454	202.4
[M+K]+	467.07388	203.7
[M+H-H2O]+	411.10798	187.9
[M+HCOO]-	473.10892	208.2
[M+CH3COO]-	487.12457	223.5
[M+Na-2H]-	449.08539	197.4
[M]+	428.11017	199.4
[M]-	428.11127	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.11800

197.4

[M+Na]+

451.09994

204.1

[M-H]-

427.10344

204.9

[M+NH4]+

446.14454

202.4

[M+K]+

467.07388

203.7

[M+H-H2O]+

411.10798

187.9

[M+HCOO]-

473.10892

208.2

[M+CH3COO]-

487.12457

223.5

[M+Na-2H]-

449.08539

197.4

[M]+

428.11017

199.4

[M]-

428.11127

199.4

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

Ns00117400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe