Ns00117339 (C21H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C21H18O10/c22-13-11-7-6-10(29-21-17(26)14(23)16(25)19(31-21)20(27)28)8-12(11)30-18(15(13)24)9-4-2-1-3-5-9/h1-8,14,16-17,19,21,23-26H,(H,27,28)/t14-,16-,17+,19-,21?/m0/s1

InChIKey

FAJWSFCXQJXRMW-WQUGZTNDSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-oxo-2-phenylchromen-7-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]+	431.097276	195.1
[M+Na]+	453.079218	201.4
[M-H]-	429.082724	201.5
[M+NH4]+	448.123823	199.2
[M+K]+	469.053158	201.5
[M+H-H2O]+	413.087260	185.8
[M+HCOO]-	475.088201	204.9
[M+CH3COO]-	489.103851	221.5
[M+Na-2H]-	451.064666	195.6
[M]+	430.08945142	196.7
[M]-	430.09054858	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.097276

195.1

[M+Na]+

453.079218

201.4

[M-H]-

429.082724

201.5

[M+NH4]+

448.123823

199.2

[M+K]+

469.053158

201.5

[M+H-H2O]+

413.087260

185.8

[M+HCOO]-

475.088201

204.9

[M+CH3COO]-

489.103851

221.5

[M+Na-2H]-

451.064666

195.6

[M]+

430.08945142

196.7

[M]-

430.09054858

196.7

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

Ns00117339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe