PubChemLite - Morelloflavone heptamethylether (C37H34O11)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3OC)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)OC)OC)OC)OC

InChI

InChI=1S/C37H34O11/c1-40-21-11-8-19(9-12-21)36-34(35(39)32-27(44-5)15-22(41-2)16-30(32)48-36)33-29(46-7)18-28(45-6)31-23(38)17-25(47-37(31)33)20-10-13-24(42-3)26(14-20)43-4/h8-18,34,36H,1-7H3/t34-,36+/m0/s1

InChIKey

SWFCKFCZAFSAEF-PUDHBBIYSA-N

Compound name

8-[(2S,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-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]+	655.21738	263.6
[M+Na]+	677.19932	270.6
[M-H]-	653.20282	279.3
[M+NH4]+	672.24392	262.1
[M+K]+	693.17326	273.6
[M+H-H2O]+	637.20736	247.1
[M+HCOO]-	699.20830	276.6
[M+CH3COO]-	713.22395	277.6
[M+Na-2H]-	675.18477	260.4
[M]+	654.20955	277.9
[M]-	654.21065	277.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.21738

263.6

[M+Na]+

677.19932

270.6

[M-H]-

653.20282

279.3

[M+NH4]+

672.24392

262.1

[M+K]+

693.17326

273.6

[M+H-H2O]+

637.20736

247.1

[M+HCOO]-

699.20830

276.6

[M+CH3COO]-

713.22395

277.6

[M+Na-2H]-

675.18477

260.4

[M]+

654.20955

277.9

[M]-

654.21065

277.9

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

Morelloflavone heptamethylether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe