Salicortin (C20H24O10)

Structural Information

Molecular Formula

SMILES

C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3[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-UMMHHTIASA-N

Compound name

[2-[(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]+	425.144206	193.9
[M+Na]+	447.126148	196.9
[M-H]-	423.129654	197.1
[M+NH4]+	442.170753	200.3
[M+K]+	463.100088	196.6
[M+H-H2O]+	407.134190	186.0
[M+HCOO]-	469.135131	202.7
[M+CH3COO]-	483.150781	216.0
[M+Na-2H]-	445.111596	192.6
[M]+	424.13638142	192.5
[M]-	424.13747858	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.144206

193.9

[M+Na]+

447.126148

196.9

[M-H]-

423.129654

197.1

[M+NH4]+

442.170753

200.3

[M+K]+

463.100088

196.6

[M+H-H2O]+

407.134190

186.0

[M+HCOO]-

469.135131

202.7

[M+CH3COO]-

483.150781

216.0

[M+Na-2H]-

445.111596

192.6

[M]+

424.13638142

192.5

[M]-

424.13747858

192.5

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