PubChemLite - Chembl4857812 (C22H20N4O9)

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)[N+](=O)[O-]

InChI

InChI=1S/C22H20N4O9/c27-18-17(26(33)34)10-13-9-16(22(30)35-20(13)19(18)28)21(29)23-14-5-7-24(8-6-14)11-12-1-3-15(4-2-12)25(31)32/h1-4,9-10,14,27-28H,5-8,11H2,(H,23,29)

InChIKey

MIWNMRJNTAZFMR-UHFFFAOYSA-N

Compound name

7,8-dihydroxy-6-nitro-N-[1-[(4-nitrophenyl)methyl]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]+	485.13030	206.2
[M+Na]+	507.11224	206.3
[M-H]-	483.11574	212.6
[M+NH4]+	502.15684	206.7
[M+K]+	523.08618	196.0
[M+H-H2O]+	467.12028	203.1
[M+HCOO]-	529.12122	220.5
[M+CH3COO]-	543.13687	225.3
[M+Na-2H]-	505.09769	212.7
[M]+	484.12247	200.8
[M]-	484.12357	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.13030

206.2

[M+Na]+

507.11224

206.3

[M-H]-

483.11574

212.6

[M+NH4]+

502.15684

206.7

[M+K]+

523.08618

196.0

[M+H-H2O]+

467.12028

203.1

[M+HCOO]-

529.12122

220.5

[M+CH3COO]-

543.13687

225.3

[M+Na-2H]-

505.09769

212.7

[M]+

484.12247

200.8

[M]-

484.12357

200.8

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

Chembl4857812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe