PubChemLite - Chembl431176 (C22H12F3N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6N(C5=C3N2)CC(F)(F)F)C(=O)NC4=O

InChI

InChI=1S/C22H12F3N3O2/c23-22(24,25)9-28-13-8-4-2-6-11(13)15-17-16(20(29)27-21(17)30)14-10-5-1-3-7-12(10)26-18(14)19(15)28/h1-8,26H,9H2,(H,27,29,30)

InChIKey

CHJLYYQUCNXGJR-UHFFFAOYSA-N

Compound name

3-(2,2,2-trifluoroethyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

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]+	408.09545	194.5
[M+Na]+	430.07739	209.7
[M-H]-	406.08089	196.5
[M+NH4]+	425.12199	211.1
[M+K]+	446.05133	199.8
[M+H-H2O]+	390.08543	186.3
[M+HCOO]-	452.08637	207.3
[M+CH3COO]-	466.10202	204.5
[M+Na-2H]-	428.06284	195.7
[M]+	407.08762	197.2
[M]-	407.08872	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.09545

194.5

[M+Na]+

430.07739

209.7

[M-H]-

406.08089

196.5

[M+NH4]+

425.12199

211.1

[M+K]+

446.05133

199.8

[M+H-H2O]+

390.08543

186.3

[M+HCOO]-

452.08637

207.3

[M+CH3COO]-

466.10202

204.5

[M+Na-2H]-

428.06284

195.7

[M]+

407.08762

197.2

[M]-

407.08872

197.2

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

Chembl431176

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe