CID 3066537

Brn 5683847

Structural Information

Molecular Formula
C30H35F2N5O2
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCN3CCC(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C30H35F2N5O2/c1-19(2)18-37-28-27(29(38)35(3)30(37)39)33-25(34-28)14-17-36-15-12-22(13-16-36)26(20-4-8-23(31)9-5-20)21-6-10-24(32)11-7-21/h4-11,19,22,26H,12-18H2,1-3H3,(H,33,34)
InChIKey
UTYGNRPYQWQSBQ-UHFFFAOYSA-N
Compound name
8-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.2759 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.28318 234.6
[M+Na]+ 558.26512 247.6
[M+NH4]+ 553.30972 237.2
[M+K]+ 574.23906 241.7
[M-H]- 534.26862 236.4
[M+Na-2H]- 556.25057 238.9
[M]+ 535.27535 236.7
[M]- 535.27645 236.7
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.