PubChemLite - Pd 127275 (C21H26F2N4O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1CCN(C1)C2=C(C3=C(C(=C2F)N(C)C)C(=O)C(=CN3C4CC4)C(=O)O)F

InChI

InChI=1S/C21H26F2N4O3/c1-24(2)12-7-8-26(9-12)19-15(22)17(25(3)4)14-18(16(19)23)27(11-5-6-11)10-13(20(14)28)21(29)30/h10-12H,5-9H2,1-4H3,(H,29,30)

InChIKey

WIVKXEACHWUCDE-UHFFFAOYSA-N

Compound name

1-cyclopropyl-5-(dimethylamino)-7-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-difluoro-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]+	421.20458	197.0
[M+Na]+	443.18652	206.3
[M-H]-	419.19002	204.7
[M+NH4]+	438.23112	203.3
[M+K]+	459.16046	200.3
[M+H-H2O]+	403.19456	187.2
[M+HCOO]-	465.19550	213.3
[M+CH3COO]-	479.21115	240.7
[M+Na-2H]-	441.17197	192.0
[M]+	420.19675	200.0
[M]-	420.19785	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.20458

197.0

[M+Na]+

443.18652

206.3

[M-H]-

419.19002

204.7

[M+NH4]+

438.23112

203.3

[M+K]+

459.16046

200.3

[M+H-H2O]+

403.19456

187.2

[M+HCOO]-

465.19550

213.3

[M+CH3COO]-

479.21115

240.7

[M+Na-2H]-

441.17197

192.0

[M]+

420.19675

200.0

[M]-

420.19785

200.0

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

Pd 127275

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe