PubChemLite - Ethyl 6-((3-chloro-2-fluorophenyl)methyl)-1,4-dihydro-1-((1s)-1-(hydroxymethyl)-2-methylpropyl)-7-methoxy-4-oxo-3-quinolinecarboxylate (C25H27ClFNO5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN(C2=C(C1=O)C=C(C(=C2)OC)CC3=C(C(=CC=C3)Cl)F)[C@H](CO)C(C)C

InChI

InChI=1S/C25H27ClFNO5/c1-5-33-25(31)18-12-28(21(13-29)14(2)3)20-11-22(32-4)16(10-17(20)24(18)30)9-15-7-6-8-19(26)23(15)27/h6-8,10-12,14,21,29H,5,9,13H2,1-4H3/t21-/m1/s1

InChIKey

GGYDRMLFDVOKBX-OAQYLSRUSA-N

Compound name

ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylate

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]+	476.16348	210.1
[M+Na]+	498.14542	218.7
[M-H]-	474.14892	214.0
[M+NH4]+	493.19002	218.4
[M+K]+	514.11936	213.2
[M+H-H2O]+	458.15346	200.6
[M+HCOO]-	520.15440	220.1
[M+CH3COO]-	534.17005	238.2
[M+Na-2H]-	496.13087	206.1
[M]+	475.15565	218.4
[M]-	475.15675	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.16348

210.1

[M+Na]+

498.14542

218.7

[M-H]-

474.14892

214.0

[M+NH4]+

493.19002

218.4

[M+K]+

514.11936

213.2

[M+H-H2O]+

458.15346

200.6

[M+HCOO]-

520.15440

220.1

[M+CH3COO]-

534.17005

238.2

[M+Na-2H]-

496.13087

206.1

[M]+

475.15565

218.4

[M]-

475.15675

218.4

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

Ethyl 6-((3-chloro-2-fluorophenyl)methyl)-1,4-dihydro-1-((1s)-1-(hydroxymethyl)-2-methylpropyl)-7-methoxy-4-oxo-3-quinolinecarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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