CID 386386

Nsc678357

Structural Information

Molecular Formula

C₁₈H₂₂N₄O₄

SMILES

CCOC1=CC2=C(C3=C(NC(=O)N=C3N=C2C=C1)C)NC(C)(CO)CO

InChI

InChI=1S/C18H22N4O4/c1-4-26-11-5-6-13-12(7-11)15(22-18(3,8-23)9-24)14-10(2)19-17(25)21-16(14)20-13/h5-7,23-24H,4,8-9H2,1-3H3,(H2,19,20,21,22,25)

InChIKey

KGOJPEJFYLHNCM-UHFFFAOYSA-N

Compound name

5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-7-ethoxy-4-methyl-3H-pyrimido[4,5-b]quinolin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.1641 Da
Monoisotopic Mass: -0.2
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]+	359.171376	187.8
[M+Na]+	381.153318	197.1
[M-H]-	357.156824	186.2
[M+NH4]+	376.197923	196.7
[M+K]+	397.127258	191.1
[M+H-H2O]+	341.161360	179.0
[M+HCOO]-	403.162301	201.7
[M+CH3COO]-	417.177951	214.0
[M+Na-2H]-	379.138766	195.2
[M]+	358.16355142	191.4
[M]-	358.16464858	191.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.