PubChemLite - 5,7-dihydroxy-4'-methoxy-8-c-prenyl-3'-(3-hydroxy-3-methylbutyl)flavanone (C26H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32O6/c1-15(2)6-8-18-19(27)13-20(28)24-21(29)14-23(32-25(18)24)16-7-9-22(31-5)17(12-16)10-11-26(3,4)30/h6-7,9,12-13,23,27-28,30H,8,10-11,14H2,1-5H3

InChIKey

WPWHKJJCZFDYPF-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-[3-(3-hydroxy-3-methylbutyl)-4-methoxyphenyl]-8-(3-methylbut-2-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]+	441.22716	208.9
[M+Na]+	463.20910	214.3
[M-H]-	439.21260	212.9
[M+NH4]+	458.25370	216.4
[M+K]+	479.18304	210.9
[M+H-H2O]+	423.21714	201.0
[M+HCOO]-	485.21808	219.1
[M+CH3COO]-	499.23373	230.4
[M+Na-2H]-	461.19455	206.9
[M]+	440.21933	212.0
[M]-	440.22043	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.22716

208.9

[M+Na]+

463.20910

214.3

[M-H]-

439.21260

212.9

[M+NH4]+

458.25370

216.4

[M+K]+

479.18304

210.9

[M+H-H2O]+

423.21714

201.0

[M+HCOO]-

485.21808

219.1

[M+CH3COO]-

499.23373

230.4

[M+Na-2H]-

461.19455

206.9

[M]+

440.21933

212.0

[M]-

440.22043

212.0

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

5,7-dihydroxy-4'-methoxy-8-c-prenyl-3'-(3-hydroxy-3-methylbutyl)flavanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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