PubChemLite - Schembl1043797 (C24H25ClFNO5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)[C@H](CO)C(C)C)CC3=C(C(=CC=C3)Cl)F

InChI

InChI=1S/C24H25ClFNO5/c1-4-32-20-10-14(8-15-6-5-7-18(25)21(15)26)9-16-22(20)27(19(12-28)13(2)3)11-17(23(16)29)24(30)31/h5-7,9-11,13,19,28H,4,8,12H2,1-3H3,(H,30,31)/t19-/m1/s1

InChIKey

DUUBYRUTIMTLOS-LJQANCHMSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-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]+	462.14781	205.2
[M+Na]+	484.12975	213.8
[M-H]-	460.13325	208.0
[M+NH4]+	479.17435	213.4
[M+K]+	500.10369	207.8
[M+H-H2O]+	444.13779	196.3
[M+HCOO]-	506.13873	214.2
[M+CH3COO]-	520.15438	233.9
[M+Na-2H]-	482.11520	201.4
[M]+	461.13998	211.5
[M]-	461.14108	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.14781

205.2

[M+Na]+

484.12975

213.8

[M-H]-

460.13325

208.0

[M+NH4]+

479.17435

213.4

[M+K]+

500.10369

207.8

[M+H-H2O]+

444.13779

196.3

[M+HCOO]-

506.13873

214.2

[M+CH3COO]-

520.15438

233.9

[M+Na-2H]-

482.11520

201.4

[M]+

461.13998

211.5

[M]-

461.14108

211.5

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

Schembl1043797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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