PubChemLite - Cbmicro_010561 (C32H23NO7S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O)CSC6=CC=CC=N6

InChI

InChI=1S/C32H23NO7S/c1-38-22-14-13-18(16-19(22)17-41-25-12-6-7-15-33-25)26(27-29(34)20-8-2-4-10-23(20)39-31(27)36)28-30(35)21-9-3-5-11-24(21)40-32(28)37/h2-16,26,34-35H,17H2,1H3

InChIKey

WCCSUIISFHLOBT-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-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]+	566.12678	236.2
[M+Na]+	588.10872	245.2
[M-H]-	564.11222	248.5
[M+NH4]+	583.15332	236.3
[M+K]+	604.08266	241.8
[M+H-H2O]+	548.11676	223.0
[M+HCOO]-	610.11770	246.4
[M+CH3COO]-	624.13335	242.8
[M+Na-2H]-	586.09417	238.5
[M]+	565.11895	244.8
[M]-	565.12005	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.12678

236.2

[M+Na]+

588.10872

245.2

[M-H]-

564.11222

248.5

[M+NH4]+

583.15332

236.3

[M+K]+

604.08266

241.8

[M+H-H2O]+

548.11676

223.0

[M+HCOO]-

610.11770

246.4

[M+CH3COO]-

624.13335

242.8

[M+Na-2H]-

586.09417

238.5

[M]+

565.11895

244.8

[M]-

565.12005

244.8

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

Cbmicro_010561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe