PubChemLite - 7,8-dihydroxy-6-nitro-n-[1-[(4-nitrosophenyl)methyl]-4-piperidyl]-2-oxo-chromene-3-carboxamide (C22H20N4O8)

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

InChI

InChI=1S/C22H20N4O8/c27-18-17(26(32)33)10-13-9-16(22(30)34-20(13)19(18)28)21(29)23-14-5-7-25(8-6-14)11-12-1-3-15(24-31)4-2-12/h1-4,9-10,14,27-28H,5-8,11H2,(H,23,29)

InChIKey

ODAQTLRZAJCABX-UHFFFAOYSA-N

Compound name

7,8-dihydroxy-6-nitro-N-[1-[(4-nitrosophenyl)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]+	469.13538	203.9
[M+Na]+	491.11732	206.8
[M-H]-	467.12082	212.2
[M+NH4]+	486.16192	206.8
[M+K]+	507.09126	200.9
[M+H-H2O]+	451.12536	196.4
[M+HCOO]-	513.12630	221.1
[M+CH3COO]-	527.14195	233.4
[M+Na-2H]-	489.10277	209.1
[M]+	468.12755	202.2
[M]-	468.12865	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.13538

203.9

[M+Na]+

491.11732

206.8

[M-H]-

467.12082

212.2

[M+NH4]+

486.16192

206.8

[M+K]+

507.09126

200.9

[M+H-H2O]+

451.12536

196.4

[M+HCOO]-

513.12630

221.1

[M+CH3COO]-

527.14195

233.4

[M+Na-2H]-

489.10277

209.1

[M]+

468.12755

202.2

[M]-

468.12865

202.2

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

7,8-dihydroxy-6-nitro-n-[1-[(4-nitrosophenyl)methyl]-4-piperidyl]-2-oxo-chromene-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe