PubChemLite - Schembl1101077 (C25H21F4N5O)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=NC=C(C=C2)NC(=O)C3=CC4=CC(=CN=C4N3CC5=CC(=CC=C5)F)C(F)(F)F

InChI

InChI=1S/C25H21F4N5O/c26-19-5-3-4-16(10-19)15-34-21(12-17-11-18(25(27,28)29)13-31-23(17)34)24(35)32-20-6-7-22(30-14-20)33-8-1-2-9-33/h3-7,10-14H,1-2,8-9,15H2,(H,32,35)

InChIKey

IZIWMKBKLZPSFO-UHFFFAOYSA-N

Compound name

1-[(3-fluorophenyl)methyl]-N-(6-pyrrolidin-1-ylpyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-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]+	484.17548	211.7
[M+Na]+	506.15742	219.9
[M-H]-	482.16092	216.3
[M+NH4]+	501.20202	217.5
[M+K]+	522.13136	210.9
[M+H-H2O]+	466.16546	196.5
[M+HCOO]-	528.16640	223.7
[M+CH3COO]-	542.18205	218.1
[M+Na-2H]-	504.14287	209.2
[M]+	483.16765	207.5
[M]-	483.16875	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.17548

211.7

[M+Na]+

506.15742

219.9

[M-H]-

482.16092

216.3

[M+NH4]+

501.20202

217.5

[M+K]+

522.13136

210.9

[M+H-H2O]+

466.16546

196.5

[M+HCOO]-

528.16640

223.7

[M+CH3COO]-

542.18205

218.1

[M+Na-2H]-

504.14287

209.2

[M]+

483.16765

207.5

[M]-

483.16875

207.5

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

Schembl1101077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe