PubChemLite - Chembl335645 (C23H20N2O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=CC(=C1)C2=CC(=C(C(=O)C(=C2O)O)O)C3=CC(=CC=C3)NC(=O)C

InChI

InChI=1S/C23H20N2O6/c1-12(26)24-16-7-3-5-14(9-16)18-11-19(21(29)23(31)22(30)20(18)28)15-6-4-8-17(10-15)25-13(2)27/h3-11H,1-2H3,(H,24,26)(H,25,27)(H3,28,29,30,31)

InChIKey

OREMXEWZUZKXCQ-UHFFFAOYSA-N

Compound name

N-[3-[3-(3-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide

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]+	421.13942	200.9
[M+Na]+	443.12136	205.7
[M-H]-	419.12486	209.1
[M+NH4]+	438.16596	208.0
[M+K]+	459.09530	209.0
[M+H-H2O]+	403.12940	192.9
[M+HCOO]-	465.13034	219.9
[M+CH3COO]-	479.14599	227.9
[M+Na-2H]-	441.10681	198.8
[M]+	420.13159	198.5
[M]-	420.13269	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.13942

200.9

[M+Na]+

443.12136

205.7

[M-H]-

419.12486

209.1

[M+NH4]+

438.16596

208.0

[M+K]+

459.09530

209.0

[M+H-H2O]+

403.12940

192.9

[M+HCOO]-

465.13034

219.9

[M+CH3COO]-

479.14599

227.9

[M+Na-2H]-

441.10681

198.8

[M]+

420.13159

198.5

[M]-

420.13269

198.5

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

Chembl335645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe