PubChemLite - Chembl63688 (C36H34O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)C4=C(C=C5C(=C4OC)C(=O)CC(O5)C6=CC=C(C=C6)OC)OC)OC

InChI

InChI=1S/C36H34O10/c1-39-21-11-7-19(8-12-21)25-15-23(37)31-29(45-25)17-27(41-3)33(35(31)43-5)34-28(42-4)18-30-32(36(34)44-6)24(38)16-26(46-30)20-9-13-22(40-2)14-10-20/h7-14,17-18,25-26H,15-16H2,1-6H3

InChIKey

ZYQVUMXYWDFVQS-UHFFFAOYSA-N

Compound name

6-[5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)-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]+	627.22248	256.0
[M+Na]+	649.20442	261.6
[M-H]-	625.20792	270.9
[M+NH4]+	644.24902	255.5
[M+K]+	665.17836	263.4
[M+H-H2O]+	609.21246	240.3
[M+HCOO]-	671.21340	266.9
[M+CH3COO]-	685.22905	272.2
[M+Na-2H]-	647.18987	252.2
[M]+	626.21465	265.8
[M]-	626.21575	265.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.22248

256.0

[M+Na]+

649.20442

261.6

[M-H]-

625.20792

270.9

[M+NH4]+

644.24902

255.5

[M+K]+

665.17836

263.4

[M+H-H2O]+

609.21246

240.3

[M+HCOO]-

671.21340

266.9

[M+CH3COO]-

685.22905

272.2

[M+Na-2H]-

647.18987

252.2

[M]+

626.21465

265.8

[M]-

626.21575

265.8

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

Chembl63688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe