PubChemLite - Ilk-in-1 (C30H30F3N5O)

Structural Information

Molecular Formula

SMILES

CNC(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)N5CCNCC5

InChI

InChI=1S/C30H30F3N5O/c1-34-29(39)15-10-25-20-28(38(36-25)27-13-11-26(12-14-27)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/h2-9,11-14,20,35H,10,15-19H2,1H3,(H,34,39)

InChIKey

GHBUPSVATJKTRR-UHFFFAOYSA-N

Compound name

N-methyl-3-[1-(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	229.2
[M+Na]+	556.22945	232.7
[M-H]-	532.23295	233.7
[M+NH4]+	551.27405	228.6
[M+K]+	572.20339	222.3
[M+H-H2O]+	516.23749	212.4
[M+HCOO]-	578.23843	236.6
[M+CH3COO]-	592.25408	232.2
[M+Na-2H]-	554.21490	225.1
[M]+	533.23968	220.4
[M]-	533.24078	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.24751

229.2

[M+Na]+

556.22945

232.7

[M-H]-

532.23295

233.7

[M+NH4]+

551.27405

228.6

[M+K]+

572.20339

222.3

[M+H-H2O]+

516.23749

212.4

[M+HCOO]-

578.23843

236.6

[M+CH3COO]-

592.25408

232.2

[M+Na-2H]-

554.21490

225.1

[M]+

533.23968

220.4

[M]-

533.24078

220.4

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

Ilk-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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