CID 3064567

104964-89-8

Structural Information

Molecular Formula
C22H27N7O4
SMILES
CCOC(=O)C1=CN=C(N=C1C)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC
InChI
InChI=1S/C22H27N7O4/c1-5-33-20(30)15-12-24-21(25-13(15)2)28-6-8-29(9-7-28)22-26-16-11-18(32-4)17(31-3)10-14(16)19(23)27-22/h10-12H,5-9H2,1-4H3,(H2,23,26,27)
InChIKey
CKQKYFIPSZNELT-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.21246 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.21974 216.4
[M+Na]+ 476.20168 223.5
[M-H]- 452.20518 218.7
[M+NH4]+ 471.24628 217.0
[M+K]+ 492.17562 217.4
[M+H-H2O]+ 436.20972 202.2
[M+HCOO]- 498.21066 226.1
[M+CH3COO]- 512.22631 238.2
[M+Na-2H]- 474.18713 216.4
[M]+ 453.21191 217.9
[M]- 453.21301 217.9
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.