PubChemLite - Chembl4093968 (C31H28FN7O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=CC=CC=C5C(=C4O)N=NC(=O)C6=CC=NC=C6)F)C(=O)O

InChI

InChI=1S/C31H28FN7O5/c1-2-37-17-22(31(43)44)28(40)21-15-23(32)26(16-25(21)37)38-13-11-36(12-14-38)18-39-24-6-4-3-5-20(24)27(30(39)42)34-35-29(41)19-7-9-33-10-8-19/h3-10,15-17,42H,2,11-14,18H2,1H3,(H,43,44)

InChIKey

RFMWZLLARKVVPI-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[[2-hydroxy-3-(pyridine-4-carbonyldiazenyl)indol-1-yl]methyl]piperazin-1-yl]-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]+	598.22088	241.9
[M+Na]+	620.20282	248.0
[M-H]-	596.20632	249.3
[M+NH4]+	615.24742	239.7
[M+K]+	636.17676	240.7
[M+H-H2O]+	580.21086	226.4
[M+HCOO]-	642.21180	252.7
[M+CH3COO]-	656.22745	245.6
[M+Na-2H]-	618.18827	240.2
[M]+	597.21305	242.9
[M]-	597.21415	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.22088

241.9

[M+Na]+

620.20282

248.0

[M-H]-

596.20632

249.3

[M+NH4]+

615.24742

239.7

[M+K]+

636.17676

240.7

[M+H-H2O]+

580.21086

226.4

[M+HCOO]-

642.21180

252.7

[M+CH3COO]-

656.22745

245.6

[M+Na-2H]-

618.18827

240.2

[M]+

597.21305

242.9

[M]-

597.21415

242.9

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

Chembl4093968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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