PubChemLite - Aloin (C21H22O9)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO

InChI

InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1

InChIKey

AFHJQYHRLPMKHU-CGISPIQUSA-N

Compound name

1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-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	195.2
[M+Na]+	441.11559	201.5
[M-H]-	417.11909	195.8
[M+NH4]+	436.16019	201.8
[M+K]+	457.08953	198.7
[M+H-H2O]+	401.12363	187.9
[M+HCOO]-	463.12457	200.3
[M+CH3COO]-	477.14022	219.6
[M+Na-2H]-	439.10104	194.0
[M]+	418.12582	193.6
[M]-	418.12692	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13365

195.2

[M+Na]+

441.11559

201.5

[M-H]-

417.11909

195.8

[M+NH4]+

436.16019

201.8

[M+K]+

457.08953

198.7

[M+H-H2O]+

401.12363

187.9

[M+HCOO]-

463.12457

200.3

[M+CH3COO]-

477.14022

219.6

[M+Na-2H]-

439.10104

194.0

[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.

Aloin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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