PubChemLite - Kushenol g (C25H28O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28O8/c1-12(2)13(7-8-25(3,4)32)9-16-18(28)11-19(29)20-21(30)22(31)24(33-23(16)20)15-6-5-14(26)10-17(15)27/h5-6,10-11,13,26-29,31-32H,1,7-9H2,2-4H3/t13-/m1/s1

InChIKey

XEDWPQREESERDN-CYBMUJFWSA-N

Compound name

2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]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]+	457.18568	208.8
[M+Na]+	479.16762	214.8
[M-H]-	455.17112	210.0
[M+NH4]+	474.21222	213.5
[M+K]+	495.14156	212.2
[M+H-H2O]+	439.17566	201.4
[M+HCOO]-	501.17660	216.8
[M+CH3COO]-	515.19225	229.1
[M+Na-2H]-	477.15307	206.4
[M]+	456.17785	211.9
[M]-	456.17895	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18568

208.8

[M+Na]+

479.16762

214.8

[M-H]-

455.17112

210.0

[M+NH4]+

474.21222

213.5

[M+K]+

495.14156

212.2

[M+H-H2O]+

439.17566

201.4

[M+HCOO]-

501.17660

216.8

[M+CH3COO]-

515.19225

229.1

[M+Na-2H]-

477.15307

206.4

[M]+

456.17785

211.9

[M]-

456.17895

211.9

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

Kushenol g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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