PubChemLite - Fluoro-[4-[(8-hydroxy-2-quinolyl)methyl]piperazin-1-yl]-methyl-oxo-[?]carboxylic acid (C27H25FN4O5)

Structural Information

Molecular Formula

SMILES

CC1CON2C=C(C(=O)C3=CC(=C(C1=C32)N4CCN(CC4)CC5=NC6=C(C=CC=C6O)C=C5)F)C(=O)O

InChI

InChI=1S/C27H25FN4O5/c1-15-14-37-32-13-19(27(35)36)26(34)18-11-20(28)25(22(15)24(18)32)31-9-7-30(8-10-31)12-17-6-5-16-3-2-4-21(33)23(16)29-17/h2-6,11,13,15,33H,7-10,12,14H2,1H3,(H,35,36)

InChIKey

SVVVHUVPRZGWRX-UHFFFAOYSA-N

Compound name

7-fluoro-6-[4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl]-4-methyl-10-oxo-2-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-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]+	505.18818	226.8
[M+Na]+	527.17012	234.3
[M-H]-	503.17362	229.6
[M+NH4]+	522.21472	227.4
[M+K]+	543.14406	227.6
[M+H-H2O]+	487.17816	211.2
[M+HCOO]-	549.17910	229.7
[M+CH3COO]-	563.19475	230.8
[M+Na-2H]-	525.15557	226.5
[M]+	504.18035	225.8
[M]-	504.18145	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.18818

226.8

[M+Na]+

527.17012

234.3

[M-H]-

503.17362

229.6

[M+NH4]+

522.21472

227.4

[M+K]+

543.14406

227.6

[M+H-H2O]+

487.17816

211.2

[M+HCOO]-

549.17910

229.7

[M+CH3COO]-

563.19475

230.8

[M+Na-2H]-

525.15557

226.5

[M]+

504.18035

225.8

[M]-

504.18145

225.8

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

Fluoro-[4-[(8-hydroxy-2-quinolyl)methyl]piperazin-1-yl]-methyl-oxo-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe