PubChemLite - 3-quinolinecarboxylic acid, 1,4-dihydro-7-[4-(3-methoxyphenyl)-3-methyl-1-piperazinyl]-4-oxo-1-[4-(1h-1,2,4-triazol-1-ylmethyl)phenyl]- (C31H30N6O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1C2=CC(=CC=C2)OC)C3=CC4=C(C=C3)C(=O)C(=CN4C5=CC=C(C=C5)CN6C=NC=N6)C(=O)O

InChI

InChI=1S/C31H30N6O4/c1-21-16-34(12-13-36(21)25-4-3-5-26(14-25)41-2)24-10-11-27-29(15-24)37(18-28(30(27)38)31(39)40)23-8-6-22(7-9-23)17-35-20-32-19-33-35/h3-11,14-15,18-21H,12-13,16-17H2,1-2H3,(H,39,40)

InChIKey

CYBXSRXNVIQZTM-UHFFFAOYSA-N

Compound name

7-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]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]+	551.24013	236.3
[M+Na]+	573.22207	243.0
[M-H]-	549.22557	244.2
[M+NH4]+	568.26667	233.2
[M+K]+	589.19601	233.8
[M+H-H2O]+	533.23011	220.2
[M+HCOO]-	595.23105	245.1
[M+CH3COO]-	609.24670	240.2
[M+Na-2H]-	571.20752	232.8
[M]+	550.23230	236.4
[M]-	550.23340	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.24013

236.3

[M+Na]+

573.22207

243.0

[M-H]-

549.22557

244.2

[M+NH4]+

568.26667

233.2

[M+K]+

589.19601

233.8

[M+H-H2O]+

533.23011

220.2

[M+HCOO]-

595.23105

245.1

[M+CH3COO]-

609.24670

240.2

[M+Na-2H]-

571.20752

232.8

[M]+

550.23230

236.4

[M]-

550.23340

236.4

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

3-quinolinecarboxylic acid, 1,4-dihydro-7-[4-(3-methoxyphenyl)-3-methyl-1-piperazinyl]-4-oxo-1-[4-(1h-1,2,4-triazol-1-ylmethyl)phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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