PubChemLite - Nsc624406 (C33H28O7)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=O)C(=C(C=C1)C(C2=CC=C(C=C2)OC)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=CC=C5)O)O

InChI

InChI=1S/C33H28O7/c1-18(2)21-11-14-23(32(37)26(36)15-21)29(20-9-12-22(39-3)13-10-20)31-25(35)17-28-30(33(31)38)24(34)16-27(40-28)19-7-5-4-6-8-19/h4-18,29,35,38H,1-3H3,(H,36,37)

InChIKey

NITWTRKENZMDSS-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-6-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methoxyphenyl)methyl]-2-phenylchromen-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]+	537.19081	234.6
[M+Na]+	559.17275	241.1
[M-H]-	535.17625	247.1
[M+NH4]+	554.21735	237.1
[M+K]+	575.14669	244.6
[M+H-H2O]+	519.18079	225.5
[M+HCOO]-	581.18173	249.0
[M+CH3COO]-	595.19738	241.4
[M+Na-2H]-	557.15820	231.7
[M]+	536.18298	237.4
[M]-	536.18408	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.19081

234.6

[M+Na]+

559.17275

241.1

[M-H]-

535.17625

247.1

[M+NH4]+

554.21735

237.1

[M+K]+

575.14669

244.6

[M+H-H2O]+

519.18079

225.5

[M+HCOO]-

581.18173

249.0

[M+CH3COO]-

595.19738

241.4

[M+Na-2H]-

557.15820

231.7

[M]+

536.18298

237.4

[M]-

536.18408

237.4

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

Nsc624406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe