Tilianin (C22H22O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

InChIKey

NLZCOTZRUWYPTP-MIUGBVLSSA-N

Compound name

5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-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]+	447.128576	201.8
[M+Na]+	469.110518	208.5
[M-H]-	445.114024	208.3
[M+NH4]+	464.155123	205.7
[M+K]+	485.084458	208.5
[M+H-H2O]+	429.118560	192.1
[M+HCOO]-	491.119501	212.0
[M+CH3COO]-	505.135151	225.3
[M+Na-2H]-	467.095966	202.2
[M]+	446.12075142	205.4
[M]-	446.12184858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.128576

201.8

[M+Na]+

469.110518

208.5

[M-H]-

445.114024

208.3

[M+NH4]+

464.155123

205.7

[M+K]+

485.084458

208.5

[M+H-H2O]+

429.118560

192.1

[M+HCOO]-

491.119501

212.0

[M+CH3COO]-

505.135151

225.3

[M+Na-2H]-

467.095966

202.2

[M]+

446.12075142

205.4

[M]-

446.12184858

205.4

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

Tilianin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe