PubChemLite - Chembl4872002 (C23H20N4O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20N4O9/c1-12-19(28)18(27(34)35)11-14-10-17(23(31)36-20(12)14)21(29)24-15-6-8-25(9-7-15)22(30)13-2-4-16(5-3-13)26(32)33/h2-5,10-11,15,28H,6-9H2,1H3,(H,24,29)

InChIKey

MJHKHPYFAQSWJW-UHFFFAOYSA-N

Compound name

7-hydroxy-8-methyl-6-nitro-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-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]+	497.13030	210.3
[M+Na]+	519.11224	210.5
[M-H]-	495.11574	217.9
[M+NH4]+	514.15684	210.9
[M+K]+	535.08618	200.8
[M+H-H2O]+	479.12028	207.2
[M+HCOO]-	541.12122	225.0
[M+CH3COO]-	555.13687	229.5
[M+Na-2H]-	517.09769	215.6
[M]+	496.12247	205.6
[M]-	496.12357	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13030

210.3

[M+Na]+

519.11224

210.5

[M-H]-

495.11574

217.9

[M+NH4]+

514.15684

210.9

[M+K]+

535.08618

200.8

[M+H-H2O]+

479.12028

207.2

[M+HCOO]-

541.12122

225.0

[M+CH3COO]-

555.13687

229.5

[M+Na-2H]-

517.09769

215.6

[M]+

496.12247

205.6

[M]-

496.12357

205.6

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

Chembl4872002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe