PubChemLite - Chembl4753604 (C28H28N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1NC2=NC=CC3=C(C=CN=C32)CN4CCCCC4C(=O)O)C5=CC=CC=C5

InChI

InChI=1S/C28H28N4O2/c1-19-22(20-8-3-2-4-9-20)10-7-11-24(19)31-27-26-23(14-16-30-27)21(13-15-29-26)18-32-17-6-5-12-25(32)28(33)34/h2-4,7-11,13-16,25H,5-6,12,17-18H2,1H3,(H,30,31)(H,33,34)

InChIKey

PDWPVFMFNAKOIU-UHFFFAOYSA-N

Compound name

1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid

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]+	453.22850	212.6
[M+Na]+	475.21044	216.3
[M-H]-	451.21394	219.3
[M+NH4]+	470.25504	215.6
[M+K]+	491.18438	207.8
[M+H-H2O]+	435.21848	198.2
[M+HCOO]-	497.21942	224.4
[M+CH3COO]-	511.23507	217.7
[M+Na-2H]-	473.19589	213.8
[M]+	452.22067	207.4
[M]-	452.22177	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22850

212.6

[M+Na]+

475.21044

216.3

[M-H]-

451.21394

219.3

[M+NH4]+

470.25504

215.6

[M+K]+

491.18438

207.8

[M+H-H2O]+

435.21848

198.2

[M+HCOO]-

497.21942

224.4

[M+CH3COO]-

511.23507

217.7

[M+Na-2H]-

473.19589

213.8

[M]+

452.22067

207.4

[M]-

452.22177

207.4

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

Chembl4753604

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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