Schembl25199540 (C21H20O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C21H20O8/c22-14(11-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b11-10+/t16-,17-,18+,19-,21+/m0/s1

InChIKey

IUCWBJDYFOIRIB-QLTJWYTESA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]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]+	401.123076	190.5
[M+Na]+	423.105018	194.1
[M-H]-	399.108524	195.2
[M+NH4]+	418.149623	196.4
[M+K]+	439.078958	191.7
[M+H-H2O]+	383.113060	181.6
[M+HCOO]-	445.114001	202.4
[M+CH3COO]-	459.129651	214.3
[M+Na-2H]-	421.090466	188.2
[M]+	400.11525142	188.6
[M]-	400.11634858	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.123076

190.5

[M+Na]+

423.105018

194.1

[M-H]-

399.108524

195.2

[M+NH4]+

418.149623

196.4

[M+K]+

439.078958

191.7

[M+H-H2O]+

383.113060

181.6

[M+HCOO]-

445.114001

202.4

[M+CH3COO]-

459.129651

214.3

[M+Na-2H]-

421.090466

188.2

[M]+

400.11525142

188.6

[M]-

400.11634858

188.6

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

Schembl25199540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe