PubChemLite - Chembl497501 (C24H16FNO9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CN2C=C(C(=O)C3=C2C=CC(=C3)/C(=C/C(=O)C(=O)O)/O)/C(=C/C(=O)C(=O)O)/O)F

InChI

InChI=1S/C24H16FNO9/c25-14-4-1-12(2-5-14)10-26-11-16(19(28)9-21(30)24(34)35)22(31)15-7-13(3-6-17(15)26)18(27)8-20(29)23(32)33/h1-9,11,27-28H,10H2,(H,32,33)(H,34,35)/b18-8-,19-9-

InChIKey

YZJHFZGURSEKJH-LVTUVZGMSA-N

Compound name

(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic 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]+	482.08818	202.2
[M+Na]+	504.07012	206.5
[M-H]-	480.07362	201.8
[M+NH4]+	499.11472	205.2
[M+K]+	520.04406	203.2
[M+H-H2O]+	464.07816	192.9
[M+HCOO]-	526.07910	211.1
[M+CH3COO]-	540.09475	232.0
[M+Na-2H]-	502.05557	197.1
[M]+	481.08035	201.8
[M]-	481.08145	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.08818

202.2

[M+Na]+

504.07012

206.5

[M-H]-

480.07362

201.8

[M+NH4]+

499.11472

205.2

[M+K]+

520.04406

203.2

[M+H-H2O]+

464.07816

192.9

[M+HCOO]-

526.07910

211.1

[M+CH3COO]-

540.09475

232.0

[M+Na-2H]-

502.05557

197.1

[M]+

481.08035

201.8

[M]-

481.08145

201.8

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

Chembl497501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe