PubChemLite - 882866-05-9 (C31H24F3N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C=C(C3=CC=CC=C3N2C(=C1)C(=O)C4=CC=C(C=C4)NC(=O)NC5=CC=CC(=C5)C(F)(F)F)C

InChI

InChI=1S/C31H24F3N3O4/c1-3-41-29(39)24-17-27(37-25-10-5-4-9-23(25)18(2)15-26(24)37)28(38)19-11-13-21(14-12-19)35-30(40)36-22-8-6-7-20(16-22)31(32,33)34/h4-17H,3H2,1-2H3,(H2,35,36,40)

InChIKey

YZOWSUBEDHXPDT-UHFFFAOYSA-N

Compound name

ethyl 5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]pyrrolo[1,2-a]quinoline-3-carboxylate

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]+	560.17918	234.6
[M+Na]+	582.16112	241.0
[M-H]-	558.16462	241.4
[M+NH4]+	577.20572	239.9
[M+K]+	598.13506	234.8
[M+H-H2O]+	542.16916	221.1
[M+HCOO]-	604.17010	249.3
[M+CH3COO]-	618.18575	257.5
[M+Na-2H]-	580.14657	233.6
[M]+	559.17135	235.7
[M]-	559.17245	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.17918

234.6

[M+Na]+

582.16112

241.0

[M-H]-

558.16462

241.4

[M+NH4]+

577.20572

239.9

[M+K]+

598.13506

234.8

[M+H-H2O]+

542.16916

221.1

[M+HCOO]-

604.17010

249.3

[M+CH3COO]-

618.18575

257.5

[M+Na-2H]-

580.14657

233.6

[M]+

559.17135

235.7

[M]-

559.17245

235.7

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

882866-05-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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