PubChemLite - Ns00117620 (C23H28FN3O9)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C23H28FN3O9/c1-3-26-10-12(22(34)36-23-19(31)17(29)18(30)20(35-23)21(32)33)16(28)11-8-13(24)15(9-14(11)26)27-6-4-25(2)5-7-27/h8-10,17-20,23,29-31H,3-7H2,1-2H3,(H,32,33)/t17-,18-,19+,20-,23?/m0/s1

InChIKey

QDEVJYIKQHAKNT-KTQJQPAOSA-N

Compound name

(2S,3S,4S,5R)-6-[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-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]+	510.18825	220.4
[M+Na]+	532.17019	224.9
[M-H]-	508.17369	221.0
[M+NH4]+	527.21479	219.2
[M+K]+	548.14413	222.7
[M+H-H2O]+	492.17823	208.8
[M+HCOO]-	554.17917	221.4
[M+CH3COO]-	568.19482	241.1
[M+Na-2H]-	530.15564	213.7
[M]+	509.18042	217.9
[M]-	509.18152	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.18825

220.4

[M+Na]+

532.17019

224.9

[M-H]-

508.17369

221.0

[M+NH4]+

527.21479

219.2

[M+K]+

548.14413

222.7

[M+H-H2O]+

492.17823

208.8

[M+HCOO]-

554.17917

221.4

[M+CH3COO]-

568.19482

241.1

[M+Na-2H]-

530.15564

213.7

[M]+

509.18042

217.9

[M]-

509.18152

217.9

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

Ns00117620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe