PubChemLite - Chembl4855577 (C23H22FN3O6)

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)F

InChI

InChI=1S/C23H22FN3O6/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

URNJBIVPTBANPW-UHFFFAOYSA-N

Compound name

N-[1-[(3-fluorophenyl)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]+	456.15654	206.2
[M+Na]+	478.13848	210.3
[M-H]-	454.14198	213.1
[M+NH4]+	473.18308	210.4
[M+K]+	494.11242	202.4
[M+H-H2O]+	438.14652	198.3
[M+HCOO]-	500.14746	220.7
[M+CH3COO]-	514.16311	229.5
[M+Na-2H]-	476.12393	208.5
[M]+	455.14871	202.6
[M]-	455.14981	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.15654

206.2

[M+Na]+

478.13848

210.3

[M-H]-

454.14198

213.1

[M+NH4]+

473.18308

210.4

[M+K]+

494.11242

202.4

[M+H-H2O]+

438.14652

198.3

[M+HCOO]-

500.14746

220.7

[M+CH3COO]-

514.16311

229.5

[M+Na-2H]-

476.12393

208.5

[M]+

455.14871

202.6

[M]-

455.14981

202.6

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

Chembl4855577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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