PubChemLite - Chembl464016 (C26H27FN4O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1CCCN(C1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)[N+](=O)[O-]

InChI

InChI=1S/C26H27FN4O6/c1-3-28(4-2)25(33)16-6-5-11-29(14-16)22-13-21-19(12-23(22)31(36)37)24(32)20(26(34)35)15-30(21)18-9-7-17(27)8-10-18/h7-10,12-13,15-16H,3-6,11,14H2,1-2H3,(H,34,35)

InChIKey

CTQJIMNKEDJPNQ-UHFFFAOYSA-N

Compound name

7-[3-(diethylcarbamoyl)piperidin-1-yl]-1-(4-fluorophenyl)-6-nitro-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]+	511.19875	218.5
[M+Na]+	533.18069	220.7
[M-H]-	509.18419	224.1
[M+NH4]+	528.22529	220.6
[M+K]+	549.15463	212.7
[M+H-H2O]+	493.18873	209.7
[M+HCOO]-	555.18967	231.1
[M+CH3COO]-	569.20532	243.3
[M+Na-2H]-	531.16614	217.8
[M]+	510.19092	215.3
[M]-	510.19202	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19875

218.5

[M+Na]+

533.18069

220.7

[M-H]-

509.18419

224.1

[M+NH4]+

528.22529

220.6

[M+K]+

549.15463

212.7

[M+H-H2O]+

493.18873

209.7

[M+HCOO]-

555.18967

231.1

[M+CH3COO]-

569.20532

243.3

[M+Na-2H]-

531.16614

217.8

[M]+

510.19092

215.3

[M]-

510.19202

215.3

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

Chembl464016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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