PubChemLite - Schembl1043004 (C22H21ClFNO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H21ClFNO5/c1-3-14(11-26)25-10-16(22(28)29)21(27)15-8-12(9-18(30-2)20(15)25)7-13-5-4-6-17(23)19(13)24/h4-6,8-10,14,26H,3,7,11H2,1-2H3,(H,28,29)/t14-/m0/s1

InChIKey

IWQXSMYLEZGUNP-AWEZNQCLSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-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]+	434.11650	197.3
[M+Na]+	456.09844	207.1
[M-H]-	432.10194	200.4
[M+NH4]+	451.14304	206.7
[M+K]+	472.07238	200.8
[M+H-H2O]+	416.10648	188.5
[M+HCOO]-	478.10742	207.9
[M+CH3COO]-	492.12307	227.1
[M+Na-2H]-	454.08389	195.6
[M]+	433.10867	203.5
[M]-	433.10977	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.11650

197.3

[M+Na]+

456.09844

207.1

[M-H]-

432.10194

200.4

[M+NH4]+

451.14304

206.7

[M+K]+

472.07238

200.8

[M+H-H2O]+

416.10648

188.5

[M+HCOO]-

478.10742

207.9

[M+CH3COO]-

492.12307

227.1

[M+Na-2H]-

454.08389

195.6

[M]+

433.10867

203.5

[M]-

433.10977

203.5

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

Schembl1043004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe