PubChemLite - Schembl1046907 (C25H27ClFNO5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)F)C(=O)C(=CN2[C@H](CO)C(C)(C)C)C(=O)O

InChI

InChI=1S/C25H27ClFNO5/c1-5-33-20-11-19-16(10-15(20)9-14-7-6-8-18(26)22(14)27)23(30)17(24(31)32)12-28(19)21(13-29)25(2,3)4/h6-8,10-12,21,29H,5,9,13H2,1-4H3,(H,31,32)/t21-/m1/s1

InChIKey

BEJJXZSYUMNJPD-OAQYLSRUSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxy-3,3-dimethylbutan-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]+	476.16348	211.2
[M+Na]+	498.14542	219.9
[M-H]-	474.14892	214.1
[M+NH4]+	493.19002	219.0
[M+K]+	514.11936	213.9
[M+H-H2O]+	458.15346	202.5
[M+HCOO]-	520.15440	219.1
[M+CH3COO]-	534.17005	235.7
[M+Na-2H]-	496.13087	209.1
[M]+	475.15565	217.8
[M]-	475.15675	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.16348

211.2

[M+Na]+

498.14542

219.9

[M-H]-

474.14892

214.1

[M+NH4]+

493.19002

219.0

[M+K]+

514.11936

213.9

[M+H-H2O]+

458.15346

202.5

[M+HCOO]-

520.15440

219.1

[M+CH3COO]-

534.17005

235.7

[M+Na-2H]-

496.13087

209.1

[M]+

475.15565

217.8

[M]-

475.15675

217.8

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

Schembl1046907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe