PubChemLite - Chembl518064 (C25H28N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(C(C3)C4=CC=CC=C4)C)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C25H28N4O5/c1-25(2,3)28-14-18(24(31)32)23(30)17-12-21(29(33)34)20(13-19(17)28)27-11-10-26(4)22(15-27)16-8-6-5-7-9-16/h5-9,12-14,22H,10-11,15H2,1-4H3,(H,31,32)

InChIKey

LUOMPYBVTBJNHU-UHFFFAOYSA-N

Compound name

1-tert-butyl-7-(4-methyl-3-phenylpiperazin-1-yl)-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]+	465.21324	213.1
[M+Na]+	487.19518	217.4
[M-H]-	463.19868	218.3
[M+NH4]+	482.23978	216.1
[M+K]+	503.16912	207.9
[M+H-H2O]+	447.20322	205.7
[M+HCOO]-	509.20416	223.4
[M+CH3COO]-	523.21981	230.5
[M+Na-2H]-	485.18063	215.8
[M]+	464.20541	209.9
[M]-	464.20651	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.21324

213.1

[M+Na]+

487.19518

217.4

[M-H]-

463.19868

218.3

[M+NH4]+

482.23978

216.1

[M+K]+

503.16912

207.9

[M+H-H2O]+

447.20322

205.7

[M+HCOO]-

509.20416

223.4

[M+CH3COO]-

523.21981

230.5

[M+Na-2H]-

485.18063

215.8

[M]+

464.20541

209.9

[M]-

464.20651

209.9

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

Chembl518064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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