PubChemLite - 6-(4-amidinophenyl)-4-((trans-4-carboxycyclohexyl)aminocarbonyl)-2-methyl-(2h)-pyridazin-3-one (C20H23N5O4)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=CC(=N1)C2=CC=C(C=C2)C(=N)N)C(=O)NC3CCC(CC3)C(=O)O

InChI

InChI=1S/C20H23N5O4/c1-25-19(27)15(18(26)23-14-8-6-13(7-9-14)20(28)29)10-16(24-25)11-2-4-12(5-3-11)17(21)22/h2-5,10,13-14H,6-9H2,1H3,(H3,21,22)(H,23,26)(H,28,29)

InChIKey

XECFEKYYVYEYTF-UHFFFAOYSA-N

Compound name

4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

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]+	398.18230	193.3
[M+Na]+	420.16424	196.7
[M-H]-	396.16774	198.5
[M+NH4]+	415.20884	199.0
[M+K]+	436.13818	192.4
[M+H-H2O]+	380.17228	182.7
[M+HCOO]-	442.17322	209.4
[M+CH3COO]-	456.18887	229.7
[M+Na-2H]-	418.14969	191.6
[M]+	397.17447	186.9
[M]-	397.17557	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.18230

193.3

[M+Na]+

420.16424

196.7

[M-H]-

396.16774

198.5

[M+NH4]+

415.20884

199.0

[M+K]+

436.13818

192.4

[M+H-H2O]+

380.17228

182.7

[M+HCOO]-

442.17322

209.4

[M+CH3COO]-

456.18887

229.7

[M+Na-2H]-

418.14969

191.6

[M]+

397.17447

186.9

[M]-

397.17557

186.9

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

6-(4-amidinophenyl)-4-((trans-4-carboxycyclohexyl)aminocarbonyl)-2-methyl-(2h)-pyridazin-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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