PubChemLite - Schembl8801042 (C29H25FN6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F

InChI

InChI=1S/C29H25FN6O3/c30-25-14-23-26(15-27(25)34-12-10-33(11-13-34)21-4-2-1-3-5-21)36(17-24(28(23)37)29(38)39)22-8-6-20(7-9-22)16-35-19-31-18-32-35/h1-9,14-15,17-19H,10-13,16H2,(H,38,39)

InChIKey

ZMSAYWACELSLMW-UHFFFAOYSA-N

Compound name

6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-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]+	525.20448	228.0
[M+Na]+	547.18642	235.4
[M-H]-	523.18992	234.5
[M+NH4]+	542.23102	225.9
[M+K]+	563.16036	224.9
[M+H-H2O]+	507.19446	211.2
[M+HCOO]-	569.19540	236.4
[M+CH3COO]-	583.21105	232.2
[M+Na-2H]-	545.17187	225.5
[M]+	524.19665	225.2
[M]-	524.19775	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.20448

228.0

[M+Na]+

547.18642

235.4

[M-H]-

523.18992

234.5

[M+NH4]+

542.23102

225.9

[M+K]+

563.16036

224.9

[M+H-H2O]+

507.19446

211.2

[M+HCOO]-

569.19540

236.4

[M+CH3COO]-

583.21105

232.2

[M+Na-2H]-

545.17187

225.5

[M]+

524.19665

225.2

[M]-

524.19775

225.2

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

Schembl8801042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe