PubChemLite - Pd144881 (C24H23F2N3O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CC(C(C4)C5=CC=CC=C5)CN)F)C(=O)O

InChI

InChI=1S/C24H23F2N3O3/c25-19-8-16-21(29(15-6-7-15)12-18(23(16)30)24(31)32)20(26)22(19)28-10-14(9-27)17(11-28)13-4-2-1-3-5-13/h1-5,8,12,14-15,17H,6-7,9-11,27H2,(H,31,32)

InChIKey

WOQXJNGTAUWRIE-UHFFFAOYSA-N

Compound name

7-[3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-cyclopropyl-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]+	440.17803	200.2
[M+Na]+	462.15997	210.1
[M-H]-	438.16347	207.7
[M+NH4]+	457.20457	204.1
[M+K]+	478.13391	200.8
[M+H-H2O]+	422.16801	189.6
[M+HCOO]-	484.16895	214.4
[M+CH3COO]-	498.18460	207.8
[M+Na-2H]-	460.14542	195.5
[M]+	439.17020	199.1
[M]-	439.17130	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17803

200.2

[M+Na]+

462.15997

210.1

[M-H]-

438.16347

207.7

[M+NH4]+

457.20457

204.1

[M+K]+

478.13391

200.8

[M+H-H2O]+

422.16801

189.6

[M+HCOO]-

484.16895

214.4

[M+CH3COO]-

498.18460

207.8

[M+Na-2H]-

460.14542

195.5

[M]+

439.17020

199.1

[M]-

439.17130

199.1

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

Pd144881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe