PubChemLite - Chembl5270971 (C25H23FN4O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=CC=CC=C5C(=O)C4=O)F)C(=O)O

InChI

InChI=1S/C25H23FN4O5/c1-2-28-13-17(25(34)35)22(31)16-11-18(26)21(12-20(16)28)29-9-7-27(8-10-29)14-30-19-6-4-3-5-15(19)23(32)24(30)33/h3-6,11-13H,2,7-10,14H2,1H3,(H,34,35)

InChIKey

MJFMPMWMTDKNMR-UHFFFAOYSA-N

Compound name

7-[4-[(2,3-dioxoindol-1-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-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]+	479.17253	217.2
[M+Na]+	501.15447	225.4
[M-H]-	477.15797	221.2
[M+NH4]+	496.19907	221.9
[M+K]+	517.12841	218.0
[M+H-H2O]+	461.16251	204.5
[M+HCOO]-	523.16345	225.3
[M+CH3COO]-	537.17910	223.1
[M+Na-2H]-	499.13992	212.2
[M]+	478.16470	216.1
[M]-	478.16580	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17253

217.2

[M+Na]+

501.15447

225.4

[M-H]-

477.15797

221.2

[M+NH4]+

496.19907

221.9

[M+K]+

517.12841

218.0

[M+H-H2O]+

461.16251

204.5

[M+HCOO]-

523.16345

225.3

[M+CH3COO]-

537.17910

223.1

[M+Na-2H]-

499.13992

212.2

[M]+

478.16470

216.1

[M]-

478.16580

216.1

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

Chembl5270971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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