PubChemLite - Rds 1996 (C28H24FNO9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(=O)/C=C(/C1=CC2=C(C=C1)N(C=C(C2=O)/C(=C/C(=O)C(=O)OCC)/O)CC3=CC=C(C=C3)F)\O

InChI

InChI=1S/C28H24FNO9/c1-3-38-27(36)24(33)12-22(31)17-7-10-21-19(11-17)26(35)20(23(32)13-25(34)28(37)39-4-2)15-30(21)14-16-5-8-18(29)9-6-16/h5-13,15,31-32H,3-4,14H2,1-2H3/b22-12-,23-13-

InChIKey

FEQKTDZLVBIVIV-YFBGDSSHSA-N

Compound name

ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoate

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]+	538.15078	219.9
[M+Na]+	560.13272	223.4
[M-H]-	536.13622	221.4
[M+NH4]+	555.17732	222.1
[M+K]+	576.10666	220.7
[M+H-H2O]+	520.14076	209.3
[M+HCOO]-	582.14170	230.4
[M+CH3COO]-	596.15735	245.5
[M+Na-2H]-	558.11817	213.7
[M]+	537.14295	224.1
[M]-	537.14405	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.15078

219.9

[M+Na]+

560.13272

223.4

[M-H]-

536.13622

221.4

[M+NH4]+

555.17732

222.1

[M+K]+

576.10666

220.7

[M+H-H2O]+

520.14076

209.3

[M+HCOO]-

582.14170

230.4

[M+CH3COO]-

596.15735

245.5

[M+Na-2H]-

558.11817

213.7

[M]+

537.14295

224.1

[M]-

537.14405

224.1

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

Rds 1996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe