CID 44588127

Chembl462296

Structural Information

Molecular Formula
C25H24N4O5
SMILES
C1CN(CCC1C2=NC(=NC(=C2)CC3=CC4=C(C=C3)OCO4)N)C(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C25H24N4O5/c26-25-27-18(9-15-1-3-20-22(10-15)33-13-31-20)12-19(28-25)16-5-7-29(8-6-16)24(30)17-2-4-21-23(11-17)34-14-32-21/h1-4,10-12,16H,5-9,13-14H2,(H2,26,27,28)
InChIKey
BOELLOVDSWNQEF-UHFFFAOYSA-N
Compound name
[4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.17468 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.18196 207.0
[M+Na]+ 483.16390 212.2
[M-H]- 459.16740 219.2
[M+NH4]+ 478.20850 209.7
[M+K]+ 499.13784 211.2
[M+H-H2O]+ 443.17194 197.1
[M+HCOO]- 505.17288 216.3
[M+CH3COO]- 519.18853 214.2
[M+Na-2H]- 481.14935 203.9
[M]+ 460.17413 206.6
[M]- 460.17523 206.6
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.