PubChemLite - Schembl1045073 (C26H27ClFNO4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C[C@@H](CO)N2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)F)C(=O)O

InChI

InChI=1S/C26H27ClFNO4/c27-22-8-4-7-18(24(22)28)11-17-9-10-23-20(13-17)25(31)21(26(32)33)14-29(23)19(15-30)12-16-5-2-1-3-6-16/h4,7-10,13-14,16,19,30H,1-3,5-6,11-12,15H2,(H,32,33)/t19-/m0/s1

InChIKey

LZLMVAUVRPHFLU-IBGZPJMESA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-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]+	472.16853	210.9
[M+Na]+	494.15047	216.3
[M-H]-	470.15397	215.1
[M+NH4]+	489.19507	217.5
[M+K]+	510.12441	208.6
[M+H-H2O]+	454.15851	200.2
[M+HCOO]-	516.15945	216.8
[M+CH3COO]-	530.17510	232.6
[M+Na-2H]-	492.13592	207.0
[M]+	471.16070	209.7
[M]-	471.16180	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16853

210.9

[M+Na]+

494.15047

216.3

[M-H]-

470.15397

215.1

[M+NH4]+

489.19507

217.5

[M+K]+

510.12441

208.6

[M+H-H2O]+

454.15851

200.2

[M+HCOO]-

516.15945

216.8

[M+CH3COO]-

530.17510

232.6

[M+Na-2H]-

492.13592

207.0

[M]+

471.16070

209.7

[M]-

471.16180

209.7

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

Schembl1045073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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