PubChemLite - Schembl1041873 (C26H27ClFNO5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)[C@H](CO)C3CCCCC3)CC4=C(C(=CC=C4)Cl)F

InChI

InChI=1S/C26H27ClFNO5/c1-34-22-12-15(10-17-8-5-9-20(27)23(17)28)11-18-24(22)29(13-19(25(18)31)26(32)33)21(14-30)16-6-3-2-4-7-16/h5,8-9,11-13,16,21,30H,2-4,6-7,10,14H2,1H3,(H,32,33)/t21-/m1/s1

InChIKey

QWTLZEMAJQENBV-OAQYLSRUSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-8-methoxy-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]+	488.16348	213.5
[M+Na]+	510.14542	219.5
[M-H]-	486.14892	218.1
[M+NH4]+	505.19002	219.6
[M+K]+	526.11936	212.8
[M+H-H2O]+	470.15346	202.8
[M+HCOO]-	532.15440	219.5
[M+CH3COO]-	546.17005	236.3
[M+Na-2H]-	508.13087	209.1
[M]+	487.15565	214.1
[M]-	487.15675	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.16348

213.5

[M+Na]+

510.14542

219.5

[M-H]-

486.14892

218.1

[M+NH4]+

505.19002

219.6

[M+K]+

526.11936

212.8

[M+H-H2O]+

470.15346

202.8

[M+HCOO]-

532.15440

219.5

[M+CH3COO]-

546.17005

236.3

[M+Na-2H]-

508.13087

209.1

[M]+

487.15565

214.1

[M]-

487.15675

214.1

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

Schembl1041873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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