CID 3064563

104964-71-8

Structural Information

Molecular Formula
C21H24N8O3
SMILES
CN1C(=O)CC2=CN=C(N=C21)N3CCN(CC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC
InChI
InChI=1S/C21H24N8O3/c1-27-17(30)8-12-11-23-20(26-19(12)27)28-4-6-29(7-5-28)21-24-14-10-16(32-3)15(31-2)9-13(14)18(22)25-21/h9-11H,4-8H2,1-3H3,(H2,22,24,25)
InChIKey
AUTSYUNVWYSMLI-UHFFFAOYSA-N
Compound name
2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.19714 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20442 212.9
[M+Na]+ 459.18636 221.8
[M-H]- 435.18986 215.4
[M+NH4]+ 454.23096 215.8
[M+K]+ 475.16030 214.2
[M+H-H2O]+ 419.19440 199.2
[M+HCOO]- 481.19534 221.4
[M+CH3COO]- 495.21099 218.5
[M+Na-2H]- 457.17181 211.6
[M]+ 436.19659 212.5
[M]- 436.19769 212.5
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.