PubChemLite - Nsc686382 (C32H22O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H22O7/c33-29-22-10-4-6-12-24(22)38-31(35)27(29)26(28-30(34)23-11-5-7-13-25(23)39-32(28)36)20-14-16-21(17-15-20)37-18-19-8-2-1-3-9-19/h1-17,26,33-34H,18H2

InChIKey

MAEXMJZVOCLSLV-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylmethoxyphenyl)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]+	519.14382	226.9
[M+Na]+	541.12576	235.2
[M-H]-	517.12926	240.5
[M+NH4]+	536.17036	229.2
[M+K]+	557.09970	232.5
[M+H-H2O]+	501.13380	213.1
[M+HCOO]-	563.13474	242.3
[M+CH3COO]-	577.15039	234.5
[M+Na-2H]-	539.11121	230.3
[M]+	518.13599	232.3
[M]-	518.13709	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.14382

226.9

[M+Na]+

541.12576

235.2

[M-H]-

517.12926

240.5

[M+NH4]+

536.17036

229.2

[M+K]+

557.09970

232.5

[M+H-H2O]+

501.13380

213.1

[M+HCOO]-

563.13474

242.3

[M+CH3COO]-

577.15039

234.5

[M+Na-2H]-

539.11121

230.3

[M]+

518.13599

232.3

[M]-

518.13709

232.3

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

Nsc686382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe