CID 3070237

Sgd 145 80

Structural Information

Molecular Formula
C22H26FN5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C22H26FN5O4/c1-25-20-18(21(31)26(2)22(25)32)28(13-24-20)12-17(29)11-27-9-7-15(8-10-27)19(30)14-3-5-16(23)6-4-14/h3-6,13,15,17,29H,7-12H2,1-2H3
InChIKey
ZXQATPZVUGMLSH-UHFFFAOYSA-N
Compound name
7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

443.19687 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.20415 207.0
[M+Na]+ 466.18609 215.5
[M-H]- 442.18959 209.4
[M+NH4]+ 461.23069 211.2
[M+K]+ 482.16003 208.6
[M+H-H2O]+ 426.19413 194.4
[M+HCOO]- 488.19507 217.0
[M+CH3COO]- 502.21072 230.8
[M+Na-2H]- 464.17154 203.0
[M]+ 443.19632 207.5
[M]- 443.19742 207.5
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

patents stripe