PubChemLite - Kushenol p (C26H32O7)

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=C(C=C(C=C3)O)OC

InChI

InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-19(28)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-22(17)32-5/h6-7,11-12,15,23,27-29,31H,1,8-10,13H2,2-5H3/t15?,23-/m0/s1

InChIKey

XOPDZJVJVVORSL-GMTBNIFVSA-N

Compound name

(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-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]+	457.22208	210.5
[M+Na]+	479.20402	214.7
[M-H]-	455.20752	213.1
[M+NH4]+	474.24862	216.3
[M+K]+	495.17796	212.3
[M+H-H2O]+	439.21206	203.0
[M+HCOO]-	501.21300	218.3
[M+CH3COO]-	515.22865	232.5
[M+Na-2H]-	477.18947	207.3
[M]+	456.21425	212.8
[M]-	456.21535	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22208

210.5

[M+Na]+

479.20402

214.7

[M-H]-

455.20752

213.1

[M+NH4]+

474.24862

216.3

[M+K]+

495.17796

212.3

[M+H-H2O]+

439.21206

203.0

[M+HCOO]-

501.21300

218.3

[M+CH3COO]-

515.22865

232.5

[M+Na-2H]-

477.18947

207.3

[M]+

456.21425

212.8

[M]-

456.21535

212.8

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

Kushenol p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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