PubChemLite - 4h-1-benzopyran-4-one, 2-[2-[5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxo-4h-1-benzopyran-6-yl]-4-methoxyphenyl]-2,3-dihydro-5,7-dimethoxy- (C36H32O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)C4=C(C=CC(=C4)OC)C5CC(=O)C6=C(O5)C=C(C=C6OC)OC)OC

InChI

InChI=1S/C36H32O10/c1-39-20-9-7-19(8-10-20)27-16-26(38)35-32(45-27)18-30(43-5)33(36(35)44-6)24-13-21(40-2)11-12-23(24)28-17-25(37)34-29(42-4)14-22(41-3)15-31(34)46-28/h7-16,18,28H,17H2,1-6H3

InChIKey

CATSIXRCFKOZSQ-UHFFFAOYSA-N

Compound name

6-[2-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)-5-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-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]+	625.20678	256.7
[M+Na]+	647.18872	264.1
[M-H]-	623.19222	272.4
[M+NH4]+	642.23332	256.5
[M+K]+	663.16266	265.8
[M+H-H2O]+	607.19676	240.7
[M+HCOO]-	669.19770	270.2
[M+CH3COO]-	683.21335	271.3
[M+Na-2H]-	645.17417	254.4
[M]+	624.19895	269.1
[M]-	624.20005	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.20678

256.7

[M+Na]+

647.18872

264.1

[M-H]-

623.19222

272.4

[M+NH4]+

642.23332

256.5

[M+K]+

663.16266

265.8

[M+H-H2O]+

607.19676

240.7

[M+HCOO]-

669.19770

270.2

[M+CH3COO]-

683.21335

271.3

[M+Na-2H]-

645.17417

254.4

[M]+

624.19895

269.1

[M]-

624.20005

269.1

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

4h-1-benzopyran-4-one, 2-[2-[5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxo-4h-1-benzopyran-6-yl]-4-methoxyphenyl]-2,3-dihydro-5,7-dimethoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe