PubChemLite - Kushenol c (C25H26O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m1/s1

InChIKey

WAAPHYJTKSTXSX-CQSZACIVSA-N

Compound name

2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chromen-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]+	439.17513	205.2
[M+Na]+	461.15707	211.9
[M-H]-	437.16057	207.7
[M+NH4]+	456.20167	211.3
[M+K]+	477.13101	208.1
[M+H-H2O]+	421.16511	197.4
[M+HCOO]-	483.16605	215.4
[M+CH3COO]-	497.18170	227.7
[M+Na-2H]-	459.14252	200.4
[M]+	438.16730	207.7
[M]-	438.16840	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17513

205.2

[M+Na]+

461.15707

211.9

[M-H]-

437.16057

207.7

[M+NH4]+

456.20167

211.3

[M+K]+

477.13101

208.1

[M+H-H2O]+

421.16511

197.4

[M+HCOO]-

483.16605

215.4

[M+CH3COO]-

497.18170

227.7

[M+Na-2H]-

459.14252

200.4

[M]+

438.16730

207.7

[M]-

438.16840

207.7

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

Kushenol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe