Okanin 3'-glucoside (C21H22O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2/b4-1+

InChIKey

GUVPHHLUFIQDHV-DAFODLJHSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-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]+	451.123476	201.0
[M+Na]+	473.105418	204.9
[M-H]-	449.108924	201.5
[M+NH4]+	468.150023	202.8
[M+K]+	489.079358	203.3
[M+H-H2O]+	433.113460	192.3
[M+HCOO]-	495.114401	207.7
[M+CH3COO]-	509.130051	221.0
[M+Na-2H]-	471.090866	196.1
[M]+	450.11565142	199.6
[M]-	450.11674858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.123476

201.0

[M+Na]+

473.105418

204.9

[M-H]-

449.108924

201.5

[M+NH4]+

468.150023

202.8

[M+K]+

489.079358

203.3

[M+H-H2O]+

433.113460

192.3

[M+HCOO]-

495.114401

207.7

[M+CH3COO]-

509.130051

221.0

[M+Na-2H]-

471.090866

196.1

[M]+

450.11565142

199.6

[M]-

450.11674858

199.6

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

Okanin 3'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe