PubChemLite - Chembl4860992 (C23H22ClN3O6)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC(=C1O)[N+](=O)[O-])C=C(C(=O)O2)C(=O)NC3CCN(CC3)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C23H22ClN3O6/c1-13-20(28)19(27(31)32)11-15-10-18(23(30)33-21(13)15)22(29)25-17-5-7-26(8-6-17)12-14-3-2-4-16(24)9-14/h2-4,9-11,17,28H,5-8,12H2,1H3,(H,25,29)

InChIKey

MCDIOMQRDQKZLO-UHFFFAOYSA-N

Compound name

N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7-hydroxy-8-methyl-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]+	472.12700	210.3
[M+Na]+	494.10894	214.7
[M-H]-	470.11244	218.2
[M+NH4]+	489.15354	214.9
[M+K]+	510.08288	206.4
[M+H-H2O]+	454.11698	204.4
[M+HCOO]-	516.11792	221.4
[M+CH3COO]-	530.13357	230.3
[M+Na-2H]-	492.09439	212.6
[M]+	471.11917	210.3
[M]-	471.12027	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.12700

210.3

[M+Na]+

494.10894

214.7

[M-H]-

470.11244

218.2

[M+NH4]+

489.15354

214.9

[M+K]+

510.08288

206.4

[M+H-H2O]+

454.11698

204.4

[M+HCOO]-

516.11792

221.4

[M+CH3COO]-

530.13357

230.3

[M+Na-2H]-

492.09439

212.6

[M]+

471.11917

210.3

[M]-

471.12027

210.3

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

Chembl4860992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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