PubChemLite - Chembl195104 (C27H20F2N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=C(C=C(C=C2)CC3=CC(=C(C=C3)O)NC(=O)C4=CC=CC=C4F)O)F

InChI

InChI=1S/C27H20F2N2O4/c28-20-7-3-1-5-18(20)26(34)30-22-11-9-17(15-25(22)33)13-16-10-12-24(32)23(14-16)31-27(35)19-6-2-4-8-21(19)29/h1-12,14-15,32-33H,13H2,(H,30,34)(H,31,35)

InChIKey

PHYCHQQRJUZTGW-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide

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]+	475.14638	213.0
[M+Na]+	497.12832	218.5
[M-H]-	473.13182	220.7
[M+NH4]+	492.17292	217.9
[M+K]+	513.10226	211.7
[M+H-H2O]+	457.13636	199.9
[M+HCOO]-	519.13730	231.0
[M+CH3COO]-	533.15295	238.7
[M+Na-2H]-	495.11377	211.5
[M]+	474.13855	209.4
[M]-	474.13965	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.14638

213.0

[M+Na]+

497.12832

218.5

[M-H]-

473.13182

220.7

[M+NH4]+

492.17292

217.9

[M+K]+

513.10226

211.7

[M+H-H2O]+

457.13636

199.9

[M+HCOO]-

519.13730

231.0

[M+CH3COO]-

533.15295

238.7

[M+Na-2H]-

495.11377

211.5

[M]+

474.13855

209.4

[M]-

474.13965

209.4

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

Chembl195104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe