PubChemLite - Kushenol b (C30H36O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC(CC=C(C)C)C(=C)C)O)C

InChI

InChI=1S/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3

InChIKey

CDNAGJNJVFLMRS-UHFFFAOYSA-N

Compound name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-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]+	493.25848	222.8
[M+Na]+	515.24042	226.2
[M-H]-	491.24392	224.9
[M+NH4]+	510.28502	227.2
[M+K]+	531.21436	221.6
[M+H-H2O]+	475.24846	215.1
[M+HCOO]-	537.24940	229.0
[M+CH3COO]-	551.26505	242.3
[M+Na-2H]-	513.22587	213.1
[M]+	492.25065	223.1
[M]-	492.25175	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.25848

222.8

[M+Na]+

515.24042

226.2

[M-H]-

491.24392

224.9

[M+NH4]+

510.28502

227.2

[M+K]+

531.21436

221.6

[M+H-H2O]+

475.24846

215.1

[M+HCOO]-

537.24940

229.0

[M+CH3COO]-

551.26505

242.3

[M+Na-2H]-

513.22587

213.1

[M]+

492.25065

223.1

[M]-

492.25175

223.1

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

Kushenol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe