PubChemLite - Chembl170945 (C26H25FN4O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1N=C3C=C(C(=CC3=C2)F)N4CCN(CC4)C5=CC=CC(=C5)CSC)C(=O)O

InChI

InChI=1S/C26H25FN4O3S/c1-29-14-20(26(33)34)24(32)19-11-17-12-21(27)23(13-22(17)28-25(19)29)31-8-6-30(7-9-31)18-5-3-4-16(10-18)15-35-2/h3-5,10-14H,6-9,15H2,1-2H3,(H,33,34)

InChIKey

ONEKTTMOORPBGY-UHFFFAOYSA-N

Compound name

7-fluoro-1-methyl-8-[4-[3-(methylsulfanylmethyl)phenyl]piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-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]+	493.17043	219.9
[M+Na]+	515.15237	229.1
[M-H]-	491.15587	223.3
[M+NH4]+	510.19697	223.2
[M+K]+	531.12631	219.8
[M+H-H2O]+	475.16041	206.8
[M+HCOO]-	537.16135	224.6
[M+CH3COO]-	551.17700	225.4
[M+Na-2H]-	513.13782	218.7
[M]+	492.16260	221.5
[M]-	492.16370	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.17043

219.9

[M+Na]+

515.15237

229.1

[M-H]-

491.15587

223.3

[M+NH4]+

510.19697

223.2

[M+K]+

531.12631

219.8

[M+H-H2O]+

475.16041

206.8

[M+HCOO]-

537.16135

224.6

[M+CH3COO]-

551.17700

225.4

[M+Na-2H]-

513.13782

218.7

[M]+

492.16260

221.5

[M]-

492.16370

221.5

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

Chembl170945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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