PubChemLite - Schembl6697958 (C22H22ClN3O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CC(C3)(O)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H22ClN3O4/c1-25-11-18(21(28)24-9-14-2-5-16(23)6-3-14)20(27)17-8-15(4-7-19(17)25)10-26-12-22(29,30)13-26/h2-8,11,29-30H,9-10,12-13H2,1H3,(H,24,28)

InChIKey

WHSFTSKUGQGDSK-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[(3,3-dihydroxyazetidin-1-yl)methyl]-1-methyl-4-oxoquinoline-3-carboxamide

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]+	428.13716	200.1
[M+Na]+	450.11910	207.5
[M-H]-	426.12260	205.1
[M+NH4]+	445.16370	203.2
[M+K]+	466.09304	204.1
[M+H-H2O]+	410.12714	185.1
[M+HCOO]-	472.12808	210.3
[M+CH3COO]-	486.14373	227.4
[M+Na-2H]-	448.10455	201.4
[M]+	427.12933	211.3
[M]-	427.13043	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.13716

200.1

[M+Na]+

450.11910

207.5

[M-H]-

426.12260

205.1

[M+NH4]+

445.16370

203.2

[M+K]+

466.09304

204.1

[M+H-H2O]+

410.12714

185.1

[M+HCOO]-

472.12808

210.3

[M+CH3COO]-

486.14373

227.4

[M+Na-2H]-

448.10455

201.4

[M]+

427.12933

211.3

[M]-

427.13043

211.3

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

Schembl6697958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe