PubChemLite - Ns00117788 (C21H22O9)

Structural Information

Molecular Formula

SMILES

C1C(COC2=C1C=CC(=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12?,16-,17-,18+,19-,21?/m0/s1

InChIKey

XDPLKWRSVXUQBN-SHXVRUDWSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-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]+	419.13365	194.3
[M+Na]+	441.11559	198.0
[M-H]-	417.11909	199.4
[M+NH4]+	436.16019	198.7
[M+K]+	457.08953	197.6
[M+H-H2O]+	401.12363	185.4
[M+HCOO]-	463.12457	201.1
[M+CH3COO]-	477.14022	218.6
[M+Na-2H]-	439.10104	193.6
[M]+	418.12582	192.0
[M]-	418.12692	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13365

194.3

[M+Na]+

441.11559

198.0

[M-H]-

417.11909

199.4

[M+NH4]+

436.16019

198.7

[M+K]+

457.08953

197.6

[M+H-H2O]+

401.12363

185.4

[M+HCOO]-

463.12457

201.1

[M+CH3COO]-

477.14022

218.6

[M+Na-2H]-

439.10104

193.6

[M]+

418.12582

192.0

[M]-

418.12692

192.0

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

Ns00117788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe