PubChemLite - Chembl5287445 (C36H24O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O)OC(=O)C

InChI

InChI=1S/C36H24O12/c1-18(37)44-27-16-13-21(17-28(27)45-19(2)38)34(41)46-22-14-11-20(12-15-22)29(30-32(39)23-7-3-5-9-25(23)47-35(30)42)31-33(40)24-8-4-6-10-26(24)48-36(31)43/h3-17,29,39-40H,1-2H3

InChIKey

MMVRXDQRRVRSLI-UHFFFAOYSA-N

Compound name

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate

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]+	649.13408	250.2
[M+Na]+	671.11602	255.3
[M-H]-	647.11952	263.7
[M+NH4]+	666.16062	246.3
[M+K]+	687.08996	258.9
[M+H-H2O]+	631.12406	235.4
[M+HCOO]-	693.12500	261.9
[M+CH3COO]-	707.14065	268.3
[M+Na-2H]-	669.10147	249.1
[M]+	648.12625	260.3
[M]-	648.12735	260.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.13408

250.2

[M+Na]+

671.11602

255.3

[M-H]-

647.11952

263.7

[M+NH4]+

666.16062

246.3

[M+K]+

687.08996

258.9

[M+H-H2O]+

631.12406

235.4

[M+HCOO]-

693.12500

261.9

[M+CH3COO]-

707.14065

268.3

[M+Na-2H]-

669.10147

249.1

[M]+

648.12625

260.3

[M]-

648.12735

260.3

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

Chembl5287445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe