PubChemLite - Phlorizdin (C21H22O9)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H](O[C@H]1O)COC2=CC(=CC(=C2C(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O

InChI

InChI=1S/C21H22O9/c22-12-4-1-11(2-5-12)3-6-14(24)20-15(25)7-13(23)8-17(20)29-10-18-21(28)16(26)9-19(27)30-18/h1-8,16,18-19,21-23,25-28H,9-10H2/b6-3+/t16-,18-,19-,21+/m1/s1

InChIKey

LTMDLOSASUBQLH-CKZVNJNESA-N

Compound name

(E)-1-[2,4-dihydroxy-6-[[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methoxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

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	195.3
[M+Na]+	441.11559	199.4
[M-H]-	417.11909	197.9
[M+NH4]+	436.16019	199.7
[M+K]+	457.08953	196.7
[M+H-H2O]+	401.12363	186.7
[M+HCOO]-	463.12457	205.0
[M+CH3COO]-	477.14022	215.7
[M+Na-2H]-	439.10104	192.1
[M]+	418.12582	193.6
[M]-	418.12692	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13365

195.3

[M+Na]+

441.11559

199.4

[M-H]-

417.11909

197.9

[M+NH4]+

436.16019

199.7

[M+K]+

457.08953

196.7

[M+H-H2O]+

401.12363

186.7

[M+HCOO]-

463.12457

205.0

[M+CH3COO]-

477.14022

215.7

[M+Na-2H]-

439.10104

192.1

[M]+

418.12582

193.6

[M]-

418.12692

193.6

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

Phlorizdin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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