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]+	419.133646	194.3
[M+Na]+	441.115588	198.0
[M-H]-	417.119094	199.4
[M+NH4]+	436.160193	198.7
[M+K]+	457.089528	197.6
[M+H-H2O]+	401.123630	185.4
[M+HCOO]-	463.124571	201.1
[M+CH3COO]-	477.140221	218.6
[M+Na-2H]-	439.101036	193.6
[M]+	418.12582142	192.0
[M]-	418.12691858	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.133646

194.3

[M+Na]+

441.115588

198.0

[M-H]-

417.119094

199.4

[M+NH4]+

436.160193

198.7

[M+K]+

457.089528

197.6

[M+H-H2O]+

401.123630

185.4

[M+HCOO]-

463.124571

201.1

[M+CH3COO]-

477.140221

218.6

[M+Na-2H]-

439.101036

193.6

[M]+

418.12582142

192.0

[M]-

418.12691858

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