PubChemLite - Ikt-001pro free base (C35H42N7O4)

Structural Information

Molecular Formula

SMILES

CCC(C)OC(=O)OC[N+]1(CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)C

InChI

InChI=1S/C35H41N7O4/c1-5-26(3)46-35(44)45-24-42(4)19-17-41(18-20-42)23-27-9-11-28(12-10-27)33(43)38-30-13-8-25(2)32(21-30)40-34-37-16-14-31(39-34)29-7-6-15-36-22-29/h6-16,21-22,26H,5,17-20,23-24H2,1-4H3,(H-,37,38,39,40,43)/p+1

InChIKey

LDGNUHRHJMYMRG-UHFFFAOYSA-O

Compound name

butan-2-yl [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl carbonate

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]+	625.33711	251.3
[M+Na]+	647.31905	250.4
[M-H]-	623.32255	258.4
[M+NH4]+	642.36365	245.0
[M+K]+	663.29299	238.5
[M+H-H2O]+	607.32709	236.2
[M+HCOO]-	669.32803	259.8
[M+CH3COO]-	683.34368	260.8
[M+Na-2H]-	645.30450	253.0
[M]+	624.32928	248.1
[M]-	624.33038	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.33711

251.3

[M+Na]+

647.31905

250.4

[M-H]-

623.32255

258.4

[M+NH4]+

642.36365

245.0

[M+K]+

663.29299

238.5

[M+H-H2O]+

607.32709

236.2

[M+HCOO]-

669.32803

259.8

[M+CH3COO]-

683.34368

260.8

[M+Na-2H]-

645.30450

253.0

[M]+

624.32928

248.1

[M]-

624.33038

248.1

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

Ikt-001pro free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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