PubChemLite - Ilk-in-2 (C30H30F3N5O)

Structural Information

Molecular Formula

SMILES

CNC(=O)CCC1=CC(=NN1C2=CC=C(C=C2)N3CCNCC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C30H30F3N5O/c1-34-29(39)15-14-27-20-28(36-38(27)26-12-10-25(11-13-26)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-13,20,35H,14-19H2,1H3,(H,34,39)

InChIKey

AJLOJUFSIDSBNN-UHFFFAOYSA-N

Compound name

N-methyl-3-[2-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide

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]+	534.24751	226.8
[M+Na]+	556.22945	236.8
[M+NH4]+	551.27405	229.3
[M+K]+	572.20339	231.3
[M-H]-	532.23295	229.1
[M+Na-2H]-	554.21490	233.6
[M]+	533.23968	228.5
[M]-	533.24078	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.24751

226.8

[M+Na]+

556.22945

236.8

[M+NH4]+

551.27405

229.3

[M+K]+

572.20339

231.3

[M-H]-

532.23295

229.1

[M+Na-2H]-

554.21490

233.6

[M]+

533.23968

228.5

[M]-

533.24078

228.5

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

Ilk-in-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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