PubChemLite - Kushenol t (C25H30O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O

InChI

InChI=1S/C25H30O6/c1-14(2)15(9-10-25(3,4)30)11-17-19(27)12-20(28)23-21(29)13-22(31-24(17)23)16-7-5-6-8-18(16)26/h5-8,12,15,22,26-28,30H,1,9-11,13H2,2-4H3/t15?,22-/m0/s1

InChIKey

PMFICSJNAUBMIQ-CEISFSOZSA-N

Compound name

(2S)-5,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2-(2-hydroxyphenyl)-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]+	427.21150	203.6
[M+Na]+	449.19344	207.8
[M-H]-	425.19694	206.0
[M+NH4]+	444.23804	210.5
[M+K]+	465.16738	204.4
[M+H-H2O]+	409.20148	196.3
[M+HCOO]-	471.20242	211.7
[M+CH3COO]-	485.21807	225.7
[M+Na-2H]-	447.17889	201.2
[M]+	426.20367	203.7
[M]-	426.20477	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21150

203.6

[M+Na]+

449.19344

207.8

[M-H]-

425.19694

206.0

[M+NH4]+

444.23804

210.5

[M+K]+

465.16738

204.4

[M+H-H2O]+

409.20148

196.3

[M+HCOO]-

471.20242

211.7

[M+CH3COO]-

485.21807

225.7

[M+Na-2H]-

447.17889

201.2

[M]+

426.20367

203.7

[M]-

426.20477

203.7

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

Kushenol t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe