PubChemLite - Brassicin (C22H22O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3

InChIKey

YCUNOXSUHVGZRI-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[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]+	479.11838	208.3
[M+Na]+	501.10032	214.6
[M-H]-	477.10382	212.7
[M+NH4]+	496.14492	209.6
[M+K]+	517.07426	215.7
[M+H-H2O]+	461.10836	198.5
[M+HCOO]-	523.10930	215.4
[M+CH3COO]-	537.12495	230.8
[M+Na-2H]-	499.08577	207.0
[M]+	478.11055	212.3
[M]-	478.11165	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.11838

208.3

[M+Na]+

501.10032

214.6

[M-H]-

477.10382

212.7

[M+NH4]+

496.14492

209.6

[M+K]+

517.07426

215.7

[M+H-H2O]+

461.10836

198.5

[M+HCOO]-

523.10930

215.4

[M+CH3COO]-

537.12495

230.8

[M+Na-2H]-

499.08577

207.0

[M]+

478.11055

212.3

[M]-

478.11165

212.3

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

Brassicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe