PubChemLite - 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]+	469.11293	208.9
[M+Na]+	491.09487	215.5
[M-H]-	467.09837	213.8
[M+NH4]+	486.13947	211.5
[M+K]+	507.06881	214.5
[M+H-H2O]+	451.10291	199.4
[M+HCOO]-	513.10385	213.2
[M+CH3COO]-	527.11950	214.8
[M+Na-2H]-	489.08032	208.1
[M]+	468.10510	208.3
[M]-	468.10620	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.11293

208.9

[M+Na]+

491.09487

215.5

[M-H]-

467.09837

213.8

[M+NH4]+

486.13947

211.5

[M+K]+

507.06881

214.5

[M+H-H2O]+

451.10291

199.4

[M+HCOO]-

513.10385

213.2

[M+CH3COO]-

527.11950

214.8

[M+Na-2H]-

489.08032

208.1

[M]+

468.10510

208.3

[M]-

468.10620

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

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