PubChemLite - Schembl25202101 (C21H20O8)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

NFTLYQZAAUCPAS-BDOXZWLLSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]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]+	401.12308	190.5
[M+Na]+	423.10502	194.1
[M-H]-	399.10852	195.2
[M+NH4]+	418.14962	196.4
[M+K]+	439.07896	191.7
[M+H-H2O]+	383.11306	181.6
[M+HCOO]-	445.11400	202.4
[M+CH3COO]-	459.12965	214.3
[M+Na-2H]-	421.09047	188.2
[M]+	400.11525	188.6
[M]-	400.11635	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.12308

190.5

[M+Na]+

423.10502

194.1

[M-H]-

399.10852

195.2

[M+NH4]+

418.14962

196.4

[M+K]+

439.07896

191.7

[M+H-H2O]+

383.11306

181.6

[M+HCOO]-

445.11400

202.4

[M+CH3COO]-

459.12965

214.3

[M+Na-2H]-

421.09047

188.2

[M]+

400.11525

188.6

[M]-

400.11635

188.6

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

Schembl25202101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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