Irilone 4'-glucoside (C22H20O11)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C22H20O11/c23-6-14-17(25)19(27)20(28)22(33-14)32-10-3-1-9(2-4-10)11-7-29-12-5-13-21(31-8-30-13)18(26)15(12)16(11)24/h1-5,7,14,17,19-20,22-23,25-28H,6,8H2

InChIKey

SWSLNGRJTHYWLO-UHFFFAOYSA-N

Compound name

9-hydroxy-7-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-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]+	461.107836	202.0
[M+Na]+	483.089778	208.9
[M-H]-	459.093284	210.9
[M+NH4]+	478.134383	205.3
[M+K]+	499.063718	210.9
[M+H-H2O]+	443.097820	194.7
[M+HCOO]-	505.098761	209.4
[M+CH3COO]-	519.114411	210.0
[M+Na-2H]-	481.075226	203.0
[M]+	460.10001142	206.8
[M]-	460.10110858	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.107836

202.0

[M+Na]+

483.089778

208.9

[M-H]-

459.093284

210.9

[M+NH4]+

478.134383

205.3

[M+K]+

499.063718

210.9

[M+H-H2O]+

443.097820

194.7

[M+HCOO]-

505.098761

209.4

[M+CH3COO]-

519.114411

210.0

[M+Na-2H]-

481.075226

203.0

[M]+

460.10001142

206.8

[M]-

460.10110858

206.8

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

Irilone 4'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe