PubChemLite - Gsk2324 (C29H22Cl2N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC=C(C=C3)C4=CC5=C(C=C4)N=C(C=C5)C(=O)O

InChI

InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)

InChIKey

SZUHDKKQQZPOGX-UHFFFAOYSA-N

Compound name

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-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]+	533.10292	226.3
[M+Na]+	555.08486	236.5
[M-H]-	531.08836	236.9
[M+NH4]+	550.12946	230.9
[M+K]+	571.05880	229.7
[M+H-H2O]+	515.09290	214.9
[M+HCOO]-	577.09384	233.5
[M+CH3COO]-	591.10949	234.0
[M+Na-2H]-	553.07031	223.5
[M]+	532.09509	236.1
[M]-	532.09619	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.10292

226.3

[M+Na]+

555.08486

236.5

[M-H]-

531.08836

236.9

[M+NH4]+

550.12946

230.9

[M+K]+

571.05880

229.7

[M+H-H2O]+

515.09290

214.9

[M+HCOO]-

577.09384

233.5

[M+CH3COO]-

591.10949

234.0

[M+Na-2H]-

553.07031

223.5

[M]+

532.09509

236.1

[M]-

532.09619

236.1

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

Gsk2324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe