CID 3151428

510762-59-1

Structural Information

Molecular Formula

C₁₉H₂₂N₄O₄

SMILES

CCOC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CCCOC

InChI

InChI=1S/C19H22N4O4/c1-4-27-19(25)13-11-14-17(22(15(13)20)9-6-10-26-3)21-16-12(2)7-5-8-23(16)18(14)24/h5,7-8,11,20H,4,6,9-10H2,1-3H3

InChIKey

WDCHIYWMMFGYKR-UHFFFAOYSA-N

Compound name

ethyl 6-imino-7-(3-methoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 370.1641 Da
Monoisotopic Mass: 1.0
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]+	371.171376	188.7
[M+Na]+	393.153318	199.8
[M-H]-	369.156824	191.1
[M+NH4]+	388.197923	199.3
[M+K]+	409.127258	194.6
[M+H-H2O]+	353.161360	178.4
[M+HCOO]-	415.162301	207.7
[M+CH3COO]-	429.177951	223.2
[M+Na-2H]-	391.138766	193.9
[M]+	370.16355142	196.8
[M]-	370.16464858	196.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.