Chrysanin (C20H26O5)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@H](C[C@@]3([C@@H]1C(=C)CC[C@H]3O)C)OC(=O)C2=C

InChI

InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-15-12(4)19(23)24-13(15)9-20(5)14(21)8-7-11(3)16(17)20/h6,13-17,21H,3-4,7-9H2,1-2,5H3/b10-6-/t13-,14+,15+,16+,17-,20-/m0/s1

InChIKey

CCJPWAPOFONQQT-KMJRVMNLSA-N

Compound name

[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

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]+	347.185276	179.8
[M+Na]+	369.167218	185.7
[M-H]-	345.170724	183.2
[M+NH4]+	364.211823	197.2
[M+K]+	385.141158	182.0
[M+H-H2O]+	329.175260	176.1
[M+HCOO]-	391.176201	189.3
[M+CH3COO]-	405.191851	213.7
[M+Na-2H]-	367.152666	176.3
[M]+	346.17745142	177.0
[M]-	346.17854858	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.185276

179.8

[M+Na]+

369.167218

185.7

[M-H]-

345.170724

183.2

[M+NH4]+

364.211823

197.2

[M+K]+

385.141158

182.0

[M+H-H2O]+

329.175260

176.1

[M+HCOO]-

391.176201

189.3

[M+CH3COO]-

405.191851

213.7

[M+Na-2H]-

367.152666

176.3

[M]+

346.17745142

177.0

[M]-

346.17854858

177.0

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

Chrysanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe