PubChemLite - Chembl225558 (C32H37N5O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C32H37N5O4/c1-35-14-16-36(17-15-35)32(40)28(19-22-7-10-26(38)11-8-22)34-31(39)23-9-12-29-27(20-23)33-30(24-13-18-41-21-24)37(29)25-5-3-2-4-6-25/h7-13,18,20-21,25,28,38H,2-6,14-17,19H2,1H3,(H,34,39)/t28-/m0/s1

InChIKey

MNKKAPAIYKSWJT-NDEPHWFRSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzimidazole-5-carboxamide

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]+	556.29183	228.8
[M+Na]+	578.27377	228.6
[M-H]-	554.27727	238.5
[M+NH4]+	573.31837	228.0
[M+K]+	594.24771	223.7
[M+H-H2O]+	538.28181	215.9
[M+HCOO]-	600.28275	235.9
[M+CH3COO]-	614.29840	232.0
[M+Na-2H]-	576.25922	220.9
[M]+	555.28400	223.7
[M]-	555.28510	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.29183

228.8

[M+Na]+

578.27377

228.6

[M-H]-

554.27727

238.5

[M+NH4]+

573.31837

228.0

[M+K]+

594.24771

223.7

[M+H-H2O]+

538.28181

215.9

[M+HCOO]-

600.28275

235.9

[M+CH3COO]-

614.29840

232.0

[M+Na-2H]-

576.25922

220.9

[M]+

555.28400

223.7

[M]-

555.28510

223.7

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

Chembl225558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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