150594-88-0 (C21H25N5O4)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=CC(=N1)C2=CC=C(C=C2)C(=N)N)C(=O)N(C)C3CCC(CC3)C(=O)O

InChI

InChI=1S/C21H25N5O4/c1-25(15-9-7-14(8-10-15)21(29)30)19(27)16-11-17(24-26(2)20(16)28)12-3-5-13(6-4-12)18(22)23/h3-6,11,14-15H,7-10H2,1-2H3,(H3,22,23)(H,29,30)

InChIKey

WHLXSPFASDAHOU-UHFFFAOYSA-N

Compound name

4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]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]+	412.197916	197.1
[M+Na]+	434.179858	200.2
[M-H]-	410.183364	203.5
[M+NH4]+	429.224463	202.8
[M+K]+	450.153798	197.1
[M+H-H2O]+	394.187900	186.3
[M+HCOO]-	456.188841	213.4
[M+CH3COO]-	470.204491	235.6
[M+Na-2H]-	432.165306	194.3
[M]+	411.19009142	192.3
[M]-	411.19118858	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.197916

197.1

[M+Na]+

434.179858

200.2

[M-H]-

410.183364

203.5

[M+NH4]+

429.224463

202.8

[M+K]+

450.153798

197.1

[M+H-H2O]+

394.187900

186.3

[M+HCOO]-

456.188841

213.4

[M+CH3COO]-

470.204491

235.6

[M+Na-2H]-

432.165306

194.3

[M]+

411.19009142

192.3

[M]-

411.19118858

192.3

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

150594-88-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe