PubChemLite - Macrophyllol a (flavone) (C25H24O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)O)CC2=C(C3=C(C(=C2OC)OC)O[C@@H](CC3=O)C4=CC=CC=C4)O

InChI

InChI=1S/C25H24O7/c1-29-16-9-10-18(26)15(11-16)12-17-22(28)21-19(27)13-20(14-7-5-4-6-8-14)32-24(21)25(31-3)23(17)30-2/h4-11,20,26,28H,12-13H2,1-3H3/t20-/m0/s1

InChIKey

JPVGMUKLJFGCKP-FQEVSTJZSA-N

Compound name

(2S)-5-hydroxy-6-[(2-hydroxy-5-methoxyphenyl)methyl]-7,8-dimethoxy-2-phenyl-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]+	437.15948	204.5
[M+Na]+	459.14142	212.1
[M-H]-	435.14492	213.7
[M+NH4]+	454.18602	212.2
[M+K]+	475.11536	209.8
[M+H-H2O]+	419.14946	194.0
[M+HCOO]-	481.15040	220.2
[M+CH3COO]-	495.16605	229.4
[M+Na-2H]-	457.12687	204.7
[M]+	436.15165	209.8
[M]-	436.15275	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.15948

204.5

[M+Na]+

459.14142

212.1

[M-H]-

435.14492

213.7

[M+NH4]+

454.18602

212.2

[M+K]+

475.11536

209.8

[M+H-H2O]+

419.14946

194.0

[M+HCOO]-

481.15040

220.2

[M+CH3COO]-

495.16605

229.4

[M+Na-2H]-

457.12687

204.7

[M]+

436.15165

209.8

[M]-

436.15275

209.8

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

Macrophyllol a (flavone)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe