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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.17138 187.8
[M+Na]+ 381.15332 197.1
[M-H]- 357.15682 186.2
[M+NH4]+ 376.19792 196.7
[M+K]+ 397.12726 191.1
[M+H-H2O]+ 341.16136 179.0
[M+HCOO]- 403.16230 201.7
[M+CH3COO]- 417.17795 214.0
[M+Na-2H]- 379.13877 195.2
[M]+ 358.16355 191.4
[M]- 358.16465 191.4
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

No patent data available for this compound.