CID 10244594

Agaritinal

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₄

SMILES

C1=CC(=CC=C1C=O)NNC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)

InChIKey

OLPOUQMVOMXOGV-UHFFFAOYSA-N

Compound name

2-amino-5-[2-(4-formylphenyl)hydrazinyl]-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 265.10626 Da
Monoisotopic Mass: -2.4
XlogP (predicted)

Profile

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]+	266.113536	158.9
[M+Na]+	288.095478	162.6
[M-H]-	264.098984	160.3
[M+NH4]+	283.140083	172.9
[M+K]+	304.069418	160.9
[M+H-H2O]+	248.103520	151.2
[M+HCOO]-	310.104461	181.7
[M+CH3COO]-	324.120111	201.8
[M+Na-2H]-	286.080926	160.5
[M]+	265.10571142	156.6
[M]-	265.10680858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe