PubChemLite - Sphinx31 (C27H24F3N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)NC(=O)C4=CC=C(O4)C5=CC=NC=C5

InChI

InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)

InChIKey

VURLRACCOCGFDB-UHFFFAOYSA-N

Compound name

5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-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]+	508.19548	220.3
[M+Na]+	530.17742	224.8
[M-H]-	506.18092	226.8
[M+NH4]+	525.22202	219.7
[M+K]+	546.15136	217.2
[M+H-H2O]+	490.18546	203.4
[M+HCOO]-	552.18640	229.4
[M+CH3COO]-	566.20205	224.7
[M+Na-2H]-	528.16287	218.7
[M]+	507.18765	213.6
[M]-	507.18875	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.19548

220.3

[M+Na]+

530.17742

224.8

[M-H]-

506.18092

226.8

[M+NH4]+

525.22202

219.7

[M+K]+

546.15136

217.2

[M+H-H2O]+

490.18546

203.4

[M+HCOO]-

552.18640

229.4

[M+CH3COO]-

566.20205

224.7

[M+Na-2H]-

528.16287

218.7

[M]+

507.18765

213.6

[M]-

507.18875

213.6

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

Sphinx31

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe