PubChemLite - Schembl1046034 (C26H29ClFNO5)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)[C@H](CO)C(C)(C)C)CC3=C(C(=CC=C3)Cl)F

InChI

InChI=1S/C26H29ClFNO5/c1-14(2)34-20-11-15(9-16-7-6-8-19(27)22(16)28)10-17-23(20)29(21(13-30)26(3,4)5)12-18(24(17)31)25(32)33/h6-8,10-12,14,21,30H,9,13H2,1-5H3,(H,32,33)/t21-/m1/s1

InChIKey

XILOHFLOWHVHJQ-OAQYLSRUSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-8-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]+	490.17908	213.8
[M+Na]+	512.16102	221.8
[M-H]-	488.16452	216.7
[M+NH4]+	507.20562	221.0
[M+K]+	528.13496	216.3
[M+H-H2O]+	472.16906	205.3
[M+HCOO]-	534.17000	220.5
[M+CH3COO]-	548.18565	239.5
[M+Na-2H]-	510.14647	210.3
[M]+	489.17125	220.3
[M]-	489.17235	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.17908

213.8

[M+Na]+

512.16102

221.8

[M-H]-

488.16452

216.7

[M+NH4]+

507.20562

221.0

[M+K]+

528.13496

216.3

[M+H-H2O]+

472.16906

205.3

[M+HCOO]-

534.17000

220.5

[M+CH3COO]-

548.18565

239.5

[M+Na-2H]-

510.14647

210.3

[M]+

489.17125

220.3

[M]-

489.17235

220.3

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

Schembl1046034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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