Apocynin a (C24H20O10)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C(=C5)O)O)O)O

InChI

InChI=1S/C24H20O10/c25-13-2-1-9(3-15(13)27)11-7-20(31)33-19-8-14(26)12-6-18(30)23(34-24(12)21(11)19)10-4-16(28)22(32)17(29)5-10/h1-5,8,11,18,23,25-30,32H,6-7H2/t11-,18+,23+/m0/s1

InChIKey

WHASVNKXAVKAJA-GXOFAXAKSA-N

Compound name

(2R,3R,10S)-10-(3,4-dihydroxyphenyl)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]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]+	469.112926	208.9
[M+Na]+	491.094868	215.5
[M-H]-	467.098374	213.8
[M+NH4]+	486.139473	211.5
[M+K]+	507.068808	214.5
[M+H-H2O]+	451.102910	199.4
[M+HCOO]-	513.103851	213.2
[M+CH3COO]-	527.119501	214.8
[M+Na-2H]-	489.080316	208.1
[M]+	468.10510142	208.3
[M]-	468.10619858	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.112926

208.9

[M+Na]+

491.094868

215.5

[M-H]-

467.098374

213.8

[M+NH4]+

486.139473

211.5

[M+K]+

507.068808

214.5

[M+H-H2O]+

451.102910

199.4

[M+HCOO]-

513.103851

213.2

[M+CH3COO]-

527.119501

214.8

[M+Na-2H]-

489.080316

208.1

[M]+

468.10510142

208.3

[M]-

468.10619858

208.3

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

Apocynin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe