PubChemLite - Chembl4859883 (C22H20ClN3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20ClN3O7/c23-14-3-1-12(2-4-14)11-25-7-5-15(6-8-25)24-21(29)16-9-13-10-17(26(31)32)18(27)19(28)20(13)33-22(16)30/h1-4,9-10,15,27-28H,5-8,11H2,(H,24,29)

InChIKey

USXWDPZAWAYWAW-UHFFFAOYSA-N

Compound name

N-[1-[(4-chlorophenyl)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]+	474.10625	206.8
[M+Na]+	496.08819	210.8
[M-H]-	472.09169	213.6
[M+NH4]+	491.13279	210.5
[M+K]+	512.06213	202.9
[M+H-H2O]+	456.09623	201.2
[M+HCOO]-	518.09717	216.9
[M+CH3COO]-	532.11282	227.6
[M+Na-2H]-	494.07364	209.8
[M]+	473.09842	206.2
[M]-	473.09952	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.10625

206.8

[M+Na]+

496.08819

210.8

[M-H]-

472.09169

213.6

[M+NH4]+

491.13279

210.5

[M+K]+

512.06213

202.9

[M+H-H2O]+

456.09623

201.2

[M+HCOO]-

518.09717

216.9

[M+CH3COO]-

532.11282

227.6

[M+Na-2H]-

494.07364

209.8

[M]+

473.09842

206.2

[M]-

473.09952

206.2

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

Chembl4859883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe