CID 3073584

Pentanoic acid, 5-(((6-(4-(aminoiminomethyl)phenyl)-2,3-dihydro-2-methyl-3-oxo-4-pyridazinyl)carbonyl)amino)-

Structural Information

Molecular Formula
C18H21N5O4
SMILES
CN1C(=O)C(=CC(=N1)C2=CC=C(C=C2)C(=N)N)C(=O)NCCCCC(=O)O
InChI
InChI=1S/C18H21N5O4/c1-23-18(27)13(17(26)21-9-3-2-4-15(24)25)10-14(22-23)11-5-7-12(8-6-11)16(19)20/h5-8,10H,2-4,9H2,1H3,(H3,19,20)(H,21,26)(H,24,25)
InChIKey
RYTCNUQCKLTHGJ-UHFFFAOYSA-N
Compound name
5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

371.15936 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16664 187.7
[M+Na]+ 394.14858 192.8
[M-H]- 370.15208 190.4
[M+NH4]+ 389.19318 195.0
[M+K]+ 410.12252 188.6
[M+H-H2O]+ 354.15662 177.6
[M+HCOO]- 416.15756 207.5
[M+CH3COO]- 430.17321 224.7
[M+Na-2H]- 392.13403 187.6
[M]+ 371.15881 186.7
[M]- 371.15991 186.7
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