Spinacetin 3-glucoside (C23H24O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C23H24O13/c1-32-11-5-8(3-4-9(11)25)20-22(36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)14-12(34-20)6-10(26)21(33-2)16(14)28/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3

InChIKey

MPUCOEGUJZQKTC-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[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]+	509.128976	215.1
[M+Na]+	531.110918	221.2
[M-H]-	507.114424	219.6
[M+NH4]+	526.155523	215.3
[M+K]+	547.084858	223.5
[M+H-H2O]+	491.118960	205.0
[M+HCOO]-	553.119901	221.8
[M+CH3COO]-	567.135551	238.0
[M+Na-2H]-	529.096366	213.1
[M]+	508.12115142	221.3
[M]-	508.12224858	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.128976

215.1

[M+Na]+

531.110918

221.2

[M-H]-

507.114424

219.6

[M+NH4]+

526.155523

215.3

[M+K]+

547.084858

223.5

[M+H-H2O]+

491.118960

205.0

[M+HCOO]-

553.119901

221.8

[M+CH3COO]-

567.135551

238.0

[M+Na-2H]-

529.096366

213.1

[M]+

508.12115142

221.3

[M]-

508.12224858

221.3

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

Spinacetin 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe