PubChemLite - Schembl1046014 (C28H31ClFNO5)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)F)C(=O)C(=CN2[C@H](CO)C4CCCCC4)C(=O)O

InChI

InChI=1S/C28H31ClFNO5/c1-16(2)36-25-13-23-20(12-19(25)11-18-9-6-10-22(29)26(18)30)27(33)21(28(34)35)14-31(23)24(15-32)17-7-4-3-5-8-17/h6,9-10,12-14,16-17,24,32H,3-5,7-8,11,15H2,1-2H3,(H,34,35)/t24-/m1/s1

InChIKey

NSEATTLLANGCAL-XMMPIXPASA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-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]+	516.19478	220.9
[M+Na]+	538.17672	225.6
[M-H]-	514.18022	225.2
[M+NH4]+	533.22132	225.7
[M+K]+	554.15066	219.3
[M+H-H2O]+	498.18476	210.2
[M+HCOO]-	560.18570	225.2
[M+CH3COO]-	574.20135	242.9
[M+Na-2H]-	536.16217	214.6
[M]+	515.18695	221.7
[M]-	515.18805	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.19478

220.9

[M+Na]+

538.17672

225.6

[M-H]-

514.18022

225.2

[M+NH4]+

533.22132

225.7

[M+K]+

554.15066

219.3

[M+H-H2O]+

498.18476

210.2

[M+HCOO]-

560.18570

225.2

[M+CH3COO]-

574.20135

242.9

[M+Na-2H]-

536.16217

214.6

[M]+

515.18695

221.7

[M]-

515.18805

221.7

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

Schembl1046014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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