PubChemLite - Jsm-10292 (C28H24F3N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=C1)CN2C=CC=C(C2=O)C(F)(F)F)COC3=CC=CC4=C(C=C(N=C43)C)C5=C(C=NN5)C

InChI

InChI=1S/C28H24F3N5O2/c1-16-9-10-32-23(14-36-11-5-7-22(27(36)37)28(29,30)31)21(16)15-38-24-8-4-6-19-20(12-18(3)34-26(19)24)25-17(2)13-33-35-25/h4-13H,14-15H2,1-3H3,(H,33,35)

InChIKey

KFVOKCIYVVCZGF-UHFFFAOYSA-N

Compound name

1-[[4-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridin-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one

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]+	520.19551	232.6
[M+Na]+	542.17745	244.3
[M-H]-	518.18095	236.5
[M+NH4]+	537.22205	233.9
[M+K]+	558.15139	233.1
[M+H-H2O]+	502.18549	216.4
[M+HCOO]-	564.18643	242.9
[M+CH3COO]-	578.20208	238.3
[M+Na-2H]-	540.16290	231.0
[M]+	519.18768	233.9
[M]-	519.18878	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.19551

232.6

[M+Na]+

542.17745

244.3

[M-H]-

518.18095

236.5

[M+NH4]+

537.22205

233.9

[M+K]+

558.15139

233.1

[M+H-H2O]+

502.18549

216.4

[M+HCOO]-

564.18643

242.9

[M+CH3COO]-

578.20208

238.3

[M+Na-2H]-

540.16290

231.0

[M]+

519.18768

233.9

[M]-

519.18878

233.9

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

Jsm-10292

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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