PubChemLite - A-170568 (C21H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H](C5(C4)CC5)NC

InChI

InChI=1S/C21H24FN3O3/c1-11-17-13(12-3-4-12)7-14(20(27)28)19(26)25(17)8-15(22)18(11)24-9-16(23-2)21(10-24)5-6-21/h7-8,12,16,23H,3-6,9-10H2,1-2H3,(H,27,28)/t16-/m1/s1

InChIKey

RAPWMGPTVTUAQY-MRXNPFEDSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-8-[(7S)-7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinolizine-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]+	386.18746	195.2
[M+Na]+	408.16940	204.1
[M-H]-	384.17290	202.4
[M+NH4]+	403.21400	198.2
[M+K]+	424.14334	197.7
[M+H-H2O]+	368.17744	189.2
[M+HCOO]-	430.17838	207.6
[M+CH3COO]-	444.19403	201.8
[M+Na-2H]-	406.15485	192.0
[M]+	385.17963	198.3
[M]-	385.18073	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.18746

195.2

[M+Na]+

408.16940

204.1

[M-H]-

384.17290

202.4

[M+NH4]+

403.21400

198.2

[M+K]+

424.14334

197.7

[M+H-H2O]+

368.17744

189.2

[M+HCOO]-

430.17838

207.6

[M+CH3COO]-

444.19403

201.8

[M+Na-2H]-

406.15485

192.0

[M]+

385.17963

198.3

[M]-

385.18073

198.3

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

A-170568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe