PubChemLite - Quarfloxin (C35H33FN6O3)

Structural Information

Molecular Formula

SMILES

CN1CCC[C@H]1CCNC(=O)C2=CN3C4=CC5=CC=CC=C5C=C4OC6=C3C(=CC(=C6N7CCC(C7)C8=NC=CN=C8)F)C2=O

InChI

InChI=1S/C35H33FN6O3/c1-40-13-4-7-24(40)8-10-39-35(44)26-20-42-29-15-21-5-2-3-6-22(21)16-30(29)45-34-31(42)25(33(26)43)17-27(36)32(34)41-14-9-23(19-41)28-18-37-11-12-38-28/h2-3,5-6,11-12,15-18,20,23-24H,4,7-10,13-14,19H2,1H3,(H,39,44)/t23?,24-/m0/s1

InChIKey

WOQIDNWTQOYDLF-CGAIIQECSA-N

Compound name

15-fluoro-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-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]+	605.26708	248.6
[M+Na]+	627.24902	263.9
[M+NH4]+	622.29362	253.9
[M+K]+	643.22296	258.4
[M-H]-	603.25252	255.6
[M+Na-2H]-	625.23447	251.5
[M]+	604.25925	252.8
[M]-	604.26035	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.26708

248.6

[M+Na]+

627.24902

263.9

[M+NH4]+

622.29362

253.9

[M+K]+

643.22296

258.4

[M-H]-

603.25252

255.6

[M+Na-2H]-

625.23447

251.5

[M]+

604.25925

252.8

[M]-

604.26035

252.8

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

Quarfloxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe