PubChemLite - Nsc691702 (C18H22N4O7)

Structural Information

Molecular Formula

SMILES

CN1C=CC(=C(C1=O)O)C(=O)NCCOCCNC(=O)C2=C(C(=O)N(C=C2)C)O

InChI

InChI=1S/C18H22N4O7/c1-21-7-3-11(13(23)17(21)27)15(25)19-5-9-29-10-6-20-16(26)12-4-8-22(2)18(28)14(12)24/h3-4,7-8,23-24H,5-6,9-10H2,1-2H3,(H,19,25)(H,20,26)

InChIKey

UJBLQXIGCCWUTB-UHFFFAOYSA-N

Compound name

3-hydroxy-N-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethoxy]ethyl]-1-methyl-2-oxopyridine-4-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]+	407.15611	191.8
[M+Na]+	429.13805	198.6
[M-H]-	405.14155	194.2
[M+NH4]+	424.18265	197.9
[M+K]+	445.11199	195.7
[M+H-H2O]+	389.14609	181.8
[M+HCOO]-	451.14703	211.0
[M+CH3COO]-	465.16268	225.9
[M+Na-2H]-	427.12350	191.8
[M]+	406.14828	196.1
[M]-	406.14938	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.15611

191.8

[M+Na]+

429.13805

198.6

[M-H]-

405.14155

194.2

[M+NH4]+

424.18265

197.9

[M+K]+

445.11199

195.7

[M+H-H2O]+

389.14609

181.8

[M+HCOO]-

451.14703

211.0

[M+CH3COO]-

465.16268

225.9

[M+Na-2H]-

427.12350

191.8

[M]+

406.14828

196.1

[M]-

406.14938

196.1

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

Nsc691702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe