PubChemLite - Chembl4878569 (C22H20FN3O7)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1NC(=O)C2=CC3=CC(=C(C(=C3OC2=O)O)O)[N+](=O)[O-])CC4=CC(=CC=C4)F

InChI

InChI=1S/C22H20FN3O7/c23-14-3-1-2-12(8-14)11-25-6-4-15(5-7-25)24-21(29)16-9-13-10-17(26(31)32)18(27)19(28)20(13)33-22(16)30/h1-3,8-10,15,27-28H,4-7,11H2,(H,24,29)

InChIKey

IRZNCJNXAMUDLE-UHFFFAOYSA-N

Compound name

N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-7,8-dihydroxy-6-nitro-2-oxochromene-3-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]+	458.13582	203.1
[M+Na]+	480.11776	206.8
[M-H]-	456.12126	208.8
[M+NH4]+	475.16236	206.4
[M+K]+	496.09170	199.2
[M+H-H2O]+	440.12580	195.5
[M+HCOO]-	502.12674	216.6
[M+CH3COO]-	516.14239	226.8
[M+Na-2H]-	478.10321	206.0
[M]+	457.12799	198.8
[M]-	457.12909	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.13582

203.1

[M+Na]+

480.11776

206.8

[M-H]-

456.12126

208.8

[M+NH4]+

475.16236

206.4

[M+K]+

496.09170

199.2

[M+H-H2O]+

440.12580

195.5

[M+HCOO]-

502.12674

216.6

[M+CH3COO]-

516.14239

226.8

[M+Na-2H]-

478.10321

206.0

[M]+

457.12799

198.8

[M]-

457.12909

198.8

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

Chembl4878569

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe