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]+ 372.166636 187.7
[M+Na]+ 394.148578 192.8
[M-H]- 370.152084 190.4
[M+NH4]+ 389.193183 195.0
[M+K]+ 410.122518 188.6
[M+H-H2O]+ 354.156620 177.6
[M+HCOO]- 416.157561 207.5
[M+CH3COO]- 430.173211 224.7
[M+Na-2H]- 392.134026 187.6
[M]+ 371.15881142 186.7
[M]- 371.15990858 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