PubChemLite - Act-451840 (C47H54N6O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)C2=CC=C(C=C2)CN([C@@H](CC3=CC=CC=C3)C(=O)N4CCN(CC4)CC5=CC=C(C=C5)C#N)C(=O)/C=C/C6=CC=C(C=C6)C(C)(C)C

InChI

InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/b23-18+/t44-/m0/s1

InChIKey

BQZUYCCCNXOADJ-TVNMEPFQSA-N

Compound name

(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

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]+	751.43298	277.3
[M+Na]+	773.41492	273.7
[M-H]-	749.41842	281.3
[M+NH4]+	768.45952	264.9
[M+K]+	789.38886	262.8
[M+H-H2O]+	733.42296	252.9
[M+HCOO]-	795.42390	274.8
[M+CH3COO]-	809.43955	291.3
[M+Na-2H]-	771.40037	267.1
[M]+	750.42515	263.9
[M]-	750.42625	263.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.43298

277.3

[M+Na]+

773.41492

273.7

[M-H]-

749.41842

281.3

[M+NH4]+

768.45952

264.9

[M+K]+

789.38886

262.8

[M+H-H2O]+

733.42296

252.9

[M+HCOO]-

795.42390

274.8

[M+CH3COO]-

809.43955

291.3

[M+Na-2H]-

771.40037

267.1

[M]+

750.42515

263.9

[M]-

750.42625

263.9

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

Act-451840

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe