PubChemLite - Nsc686385 (C39H28O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC(=CC(=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O)OCC7=CC=CC=C7

InChI

InChI=1S/C39H28O8/c40-36-29-15-7-9-17-31(29)46-38(42)34(36)33(35-37(41)30-16-8-10-18-32(30)47-39(35)43)26-19-27(44-22-24-11-3-1-4-12-24)21-28(20-26)45-23-25-13-5-2-6-14-25/h1-21,33,40-41H,22-23H2

InChIKey

FQZUYGVPYXUBRC-UHFFFAOYSA-N

Compound name

3-[[3,5-bis(phenylmethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-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]+	625.18568	253.9
[M+Na]+	647.16762	259.8
[M-H]-	623.17112	269.2
[M+NH4]+	642.21222	250.9
[M+K]+	663.14156	258.0
[M+H-H2O]+	607.17566	237.3
[M+HCOO]-	669.17660	267.1
[M+CH3COO]-	683.19225	258.7
[M+Na-2H]-	645.15307	254.9
[M]+	624.17785	259.4
[M]-	624.17895	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.18568

253.9

[M+Na]+

647.16762

259.8

[M-H]-

623.17112

269.2

[M+NH4]+

642.21222

250.9

[M+K]+

663.14156

258.0

[M+H-H2O]+

607.17566

237.3

[M+HCOO]-

669.17660

267.1

[M+CH3COO]-

683.19225

258.7

[M+Na-2H]-

645.15307

254.9

[M]+

624.17785

259.4

[M]-

624.17895

259.4

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

Nsc686385

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe