Isoswertiajaponin (C22H22O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3

InChIKey

BRYZTZMVXZZLPD-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-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]+	463.123476	206.8
[M+Na]+	485.105418	213.7
[M-H]-	461.108924	211.3
[M+NH4]+	480.150023	209.0
[M+K]+	501.079358	213.8
[M+H-H2O]+	445.113460	197.5
[M+HCOO]-	507.114401	213.9
[M+CH3COO]-	521.130051	228.1
[M+Na-2H]-	483.090866	205.2
[M]+	462.11565142	209.5
[M]-	462.11674858	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.123476

206.8

[M+Na]+

485.105418

213.7

[M-H]-

461.108924

211.3

[M+NH4]+

480.150023

209.0

[M+K]+

501.079358

213.8

[M+H-H2O]+

445.113460

197.5

[M+HCOO]-

507.114401

213.9

[M+CH3COO]-

521.130051

228.1

[M+Na-2H]-

483.090866

205.2

[M]+

462.11565142

209.5

[M]-

462.11674858

209.5

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

Isoswertiajaponin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe