PubChemLite - Salicortin (C20H24O10)

Structural Information

Molecular Formula

SMILES

C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18-,20?/m1/s1

InChIKey

CZDNLUMNELLDDD-QZFWYPLZSA-N

Compound name

[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

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]+	425.14421	194.8
[M+Na]+	447.12615	202.4
[M+NH4]+	442.17075	198.3
[M+K]+	463.10009	199.5
[M-H]-	423.12965	195.9
[M+Na-2H]-	445.11160	196.7
[M]+	424.13638	195.7
[M]-	424.13748	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14421

194.8

[M+Na]+

447.12615

202.4

[M+NH4]+

442.17075

198.3

[M+K]+

463.10009

199.5

[M-H]-

423.12965

195.9

[M+Na-2H]-

445.11160

196.7

[M]+

424.13638

195.7

[M]-

424.13748

195.7

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

Salicortin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe