PubChemLite - Chembl27048 (C24H25N5O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C24H25N5O4/c1-33-21-8-2-16(3-9-21)14-19-15-22(27-24(25)26-19)17-10-12-28(13-11-17)23(30)18-4-6-20(7-5-18)29(31)32/h2-9,15,17H,10-14H2,1H3,(H2,25,26,27)

InChIKey

ITORXQCBXOWTAQ-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-nitrophenyl)methanone

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]+	448.19792	207.3
[M+Na]+	470.17986	209.3
[M-H]-	446.18336	214.6
[M+NH4]+	465.22446	209.2
[M+K]+	486.15380	199.4
[M+H-H2O]+	430.18790	197.7
[M+HCOO]-	492.18884	222.7
[M+CH3COO]-	506.20449	228.3
[M+Na-2H]-	468.16531	209.6
[M]+	447.19009	201.5
[M]-	447.19119	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.19792

207.3

[M+Na]+

470.17986

209.3

[M-H]-

446.18336

214.6

[M+NH4]+

465.22446

209.2

[M+K]+

486.15380

199.4

[M+H-H2O]+

430.18790

197.7

[M+HCOO]-

492.18884

222.7

[M+CH3COO]-

506.20449

228.3

[M+Na-2H]-

468.16531

209.6

[M]+

447.19009

201.5

[M]-

447.19119

201.5

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

Chembl27048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe