PubChemLite - Schembl6441789 (C24H18Cl3FN6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC(=N4)C(Cl)(Cl)Cl)C(=O)C5=CC=CC=N5

InChI

InChI=1S/C24H18Cl3FN6O4/c1-12-11-33(21(36)16-4-2-3-7-29-16)8-9-34(12)22(37)19(35)14-10-30-18-13(5-6-15(28)17(14)18)20-31-23(38-32-20)24(25,26)27/h2-7,10,12,30H,8-9,11H2,1H3/t12-/m1/s1

InChIKey

DASZTQPZDIPXSR-GFCCVEGCSA-N

Compound name

1-[4-fluoro-7-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

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]+	579.05118	221.5
[M+Na]+	601.03312	229.5
[M-H]-	577.03662	225.3
[M+NH4]+	596.07772	220.8
[M+K]+	617.00706	223.7
[M+H-H2O]+	561.04116	208.6
[M+HCOO]-	623.04210	213.7
[M+CH3COO]-	637.05775	225.6
[M+Na-2H]-	599.01857	215.3
[M]+	578.04335	224.4
[M]-	578.04445	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.05118

221.5

[M+Na]+

601.03312

229.5

[M-H]-

577.03662

225.3

[M+NH4]+

596.07772

220.8

[M+K]+

617.00706

223.7

[M+H-H2O]+

561.04116

208.6

[M+HCOO]-

623.04210

213.7

[M+CH3COO]-

637.05775

225.6

[M+Na-2H]-

599.01857

215.3

[M]+

578.04335

224.4

[M]-

578.04445

224.4

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

Schembl6441789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe