PubChemLite - 1-[4-(dimethylaminomethyl)phenyl]-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid (C28H29N5O3)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(C=C1)N2C=C(C(=O)C3=C2C=C(C=C3)N4CCN(CC4)C5=CC=CC=N5)C(=O)O

InChI

InChI=1S/C28H29N5O3/c1-30(2)18-20-6-8-21(9-7-20)33-19-24(28(35)36)27(34)23-11-10-22(17-25(23)33)31-13-15-32(16-14-31)26-5-3-4-12-29-26/h3-12,17,19H,13-16,18H2,1-2H3,(H,35,36)

InChIKey

GRINAGWLTUUGIL-UHFFFAOYSA-N

Compound name

1-[4-[(dimethylamino)methyl]phenyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-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]+	484.23433	220.3
[M+Na]+	506.21627	224.8
[M-H]-	482.21977	227.5
[M+NH4]+	501.26087	221.3
[M+K]+	522.19021	217.6
[M+H-H2O]+	466.22431	205.0
[M+HCOO]-	528.22525	231.3
[M+CH3COO]-	542.24090	225.3
[M+Na-2H]-	504.20172	220.3
[M]+	483.22650	217.8
[M]-	483.22760	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.23433

220.3

[M+Na]+

506.21627

224.8

[M-H]-

482.21977

227.5

[M+NH4]+

501.26087

221.3

[M+K]+

522.19021

217.6

[M+H-H2O]+

466.22431

205.0

[M+HCOO]-

528.22525

231.3

[M+CH3COO]-

542.24090

225.3

[M+Na-2H]-

504.20172

220.3

[M]+

483.22650

217.8

[M]-

483.22760

217.8

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

1-[4-(dimethylaminomethyl)phenyl]-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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