PubChemLite - Chembl2236593 (C21H19NO9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(=O)/C=C(/C1=CC2=C(C=C1)NC=C(C2=O)/C(=C/C(=O)C(=O)OCC)/O)\O

InChI

InChI=1S/C21H19NO9/c1-3-30-20(28)17(25)8-15(23)11-5-6-14-12(7-11)19(27)13(10-22-14)16(24)9-18(26)21(29)31-4-2/h5-10,23-24H,3-4H2,1-2H3,(H,22,27)/b15-8-,16-9-

InChIKey

PJIJFXCCWXUGMR-SRKDFGFSSA-N

Compound name

ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]-4-oxo-1H-quinolin-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]+	430.11328	191.7
[M+Na]+	452.09522	195.6
[M-H]-	428.09872	190.3
[M+NH4]+	447.13982	198.1
[M+K]+	468.06916	193.5
[M+H-H2O]+	412.10326	184.2
[M+HCOO]-	474.10420	203.3
[M+CH3COO]-	488.11985	221.5
[M+Na-2H]-	450.08067	188.0
[M]+	429.10545	194.9
[M]-	429.10655	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.11328

191.7

[M+Na]+

452.09522

195.6

[M-H]-

428.09872

190.3

[M+NH4]+

447.13982

198.1

[M+K]+

468.06916

193.5

[M+H-H2O]+

412.10326

184.2

[M+HCOO]-

474.10420

203.3

[M+CH3COO]-

488.11985

221.5

[M+Na-2H]-

450.08067

188.0

[M]+

429.10545

194.9

[M]-

429.10655

194.9

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

Chembl2236593

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe