PubChemLite - Schembl1045112 (C25H27ClFNO5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC(C)C)C(=O)O

InChI

InChI=1S/C25H27ClFNO5/c1-13(2)21(12-29)28-11-18(25(31)32)24(30)17-9-16(22(10-20(17)28)33-14(3)4)8-15-6-5-7-19(26)23(15)27/h5-7,9-11,13-14,21,29H,8,12H2,1-4H3,(H,31,32)/t21-/m1/s1

InChIKey

GISFXQWSMVAXON-OAQYLSRUSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-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]+	476.16348	208.3
[M+Na]+	498.14542	216.1
[M-H]-	474.14892	211.0
[M+NH4]+	493.19002	215.8
[M+K]+	514.11936	210.6
[M+H-H2O]+	458.15346	199.6
[M+HCOO]-	520.15440	216.0
[M+CH3COO]-	534.17005	237.7
[M+Na-2H]-	496.13087	203.0
[M]+	475.15565	214.4
[M]-	475.15675	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.16348

208.3

[M+Na]+

498.14542

216.1

[M-H]-

474.14892

211.0

[M+NH4]+

493.19002

215.8

[M+K]+

514.11936

210.6

[M+H-H2O]+

458.15346

199.6

[M+HCOO]-

520.15440

216.0

[M+CH3COO]-

534.17005

237.7

[M+Na-2H]-

496.13087

203.0

[M]+

475.15565

214.4

[M]-

475.15675

214.4

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

Schembl1045112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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