CID 10173681

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]-1-piperidyl]-(1,3-benzodioxol-5-yl)methanone

Structural Information

Molecular Formula
C25H26N4O4
SMILES
COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C25H26N4O4/c1-31-20-5-2-16(3-6-20)12-19-14-21(28-25(26)27-19)17-8-10-29(11-9-17)24(30)18-4-7-22-23(13-18)33-15-32-22/h2-7,13-14,17H,8-12,15H2,1H3,(H2,26,27,28)
InChIKey
XGABLOCLVRMQOH-UHFFFAOYSA-N
Compound name
[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

446.1954 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20268 209.3
[M+Na]+ 469.18462 214.0
[M-H]- 445.18812 219.1
[M+NH4]+ 464.22922 212.5
[M+K]+ 485.15856 210.4
[M+H-H2O]+ 429.19266 196.6
[M+HCOO]- 491.19360 221.2
[M+CH3COO]- 505.20925 216.0
[M+Na-2H]- 467.17007 207.7
[M]+ 446.19485 207.7
[M]- 446.19595 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe