PubChemLite - Flemiflavanone d (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC(=C(C=C3)O)CC4C(O4)(C)C)C

InChI

InChI=1S/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3

InChIKey

NTHBAQJPQOMDRE-UHFFFAOYSA-N

Compound name

2-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-5,7-dihydroxy-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]+	425.19588	197.7
[M+Na]+	447.17782	207.1
[M-H]-	423.18132	206.8
[M+NH4]+	442.22242	202.4
[M+K]+	463.15176	204.2
[M+H-H2O]+	407.18586	190.6
[M+HCOO]-	469.18680	208.8
[M+CH3COO]-	483.20245	228.3
[M+Na-2H]-	445.16327	197.1
[M]+	424.18805	204.2
[M]-	424.18915	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

197.7

[M+Na]+

447.17782

207.1

[M-H]-

423.18132

206.8

[M+NH4]+

442.22242

202.4

[M+K]+

463.15176

204.2

[M+H-H2O]+

407.18586

190.6

[M+HCOO]-

469.18680

208.8

[M+CH3COO]-

483.20245

228.3

[M+Na-2H]-

445.16327

197.1

[M]+

424.18805

204.2

[M]-

424.18915

204.2

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

Flemiflavanone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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