CID 3073585

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

Structural Information

Molecular Formula
C20H23N5O4
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

compound 2d structure
1
Annotation Hits

0
References

8
Patents

397.17502 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18230 192.5
[M+Na]+ 420.16424 201.0
[M+NH4]+ 415.20884 195.4
[M+K]+ 436.13818 197.9
[M-H]- 396.16774 195.7
[M+Na-2H]- 418.14969 196.9
[M]+ 397.17447 193.8
[M]- 397.17557 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe