Betavulgarin glucoside (C23H22O11)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3

InChIKey

OJVQRMQOMTVQTL-UHFFFAOYSA-N

Compound name

9-methoxy-7-[2-[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]+	475.123476	206.1
[M+Na]+	497.105418	213.0
[M-H]-	473.108924	216.1
[M+NH4]+	492.150023	209.5
[M+K]+	513.079358	215.6
[M+H-H2O]+	457.113460	198.5
[M+HCOO]-	519.114401	214.6
[M+CH3COO]-	533.130051	214.3
[M+Na-2H]-	495.090866	207.0
[M]+	474.11565142	212.8
[M]-	474.11674858	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.123476

206.1

[M+Na]+

497.105418

213.0

[M-H]-

473.108924

216.1

[M+NH4]+

492.150023

209.5

[M+K]+

513.079358

215.6

[M+H-H2O]+

457.113460

198.5

[M+HCOO]-

519.114401

214.6

[M+CH3COO]-

533.130051

214.3

[M+Na-2H]-

495.090866

207.0

[M]+

474.11565142

212.8

[M]-

474.11674858

212.8

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

Betavulgarin glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe