PubChemLite - Ns00117701 (C21H20O9)

Structural Information

Molecular Formula

SMILES

C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C21H20O9/c22-13-9-14(10-4-2-1-3-5-10)29-15-8-11(6-7-12(13)15)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-8,14,16-19,21,23-25H,9H2,(H,26,27)/t14?,16-,17-,18+,19-,21+/m0/s1

InChIKey

UEJIGELLVFMCDJ-ZURLMRQQSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxane-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]+	417.11800	192.9
[M+Na]+	439.09994	197.4
[M-H]-	415.10344	199.4
[M+NH4]+	434.14454	198.0
[M+K]+	455.07388	197.1
[M+H-H2O]+	399.10798	183.9
[M+HCOO]-	461.10892	201.4
[M+CH3COO]-	475.12457	219.9
[M+Na-2H]-	437.08539	192.7
[M]+	416.11017	191.6
[M]-	416.11127	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11800

192.9

[M+Na]+

439.09994

197.4

[M-H]-

415.10344

199.4

[M+NH4]+

434.14454

198.0

[M+K]+

455.07388

197.1

[M+H-H2O]+

399.10798

183.9

[M+HCOO]-

461.10892

201.4

[M+CH3COO]-

475.12457

219.9

[M+Na-2H]-

437.08539

192.7

[M]+

416.11017

191.6

[M]-

416.11127

191.6

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

Ns00117701

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe