361194-39-0 (C26H26F3N3O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)NC(=O)C2=C(NC3=C(C2C4=CC=CC=C4C(F)(F)F)C(=O)CC(C3)(C)C)C

InChI

InChI=1S/C26H26F3N3O2/c1-14-8-7-11-20(30-14)32-24(34)21-15(2)31-18-12-25(3,4)13-19(33)23(18)22(21)16-9-5-6-10-17(16)26(27,28)29/h5-11,22,31H,12-13H2,1-4H3,(H,30,32,34)

InChIKey

ICYTWMHFBGNEEM-UHFFFAOYSA-N

Compound name

2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide

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]+	470.204996	217.1
[M+Na]+	492.186938	224.8
[M-H]-	468.190444	219.7
[M+NH4]+	487.231543	224.5
[M+K]+	508.160878	216.9
[M+H-H2O]+	452.194980	203.7
[M+HCOO]-	514.195921	225.4
[M+CH3COO]-	528.211571	239.1
[M+Na-2H]-	490.172386	215.6
[M]+	469.19717142	210.7
[M]-	469.19826858	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.204996

217.1

[M+Na]+

492.186938

224.8

[M-H]-

468.190444

219.7

[M+NH4]+

487.231543

224.5

[M+K]+

508.160878

216.9

[M+H-H2O]+

452.194980

203.7

[M+HCOO]-

514.195921

225.4

[M+CH3COO]-

528.211571

239.1

[M+Na-2H]-

490.172386

215.6

[M]+

469.19717142

210.7

[M]-

469.19826858

210.7

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

361194-39-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe