CID 3826200

3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)purine-2,6-dione

Structural Information

Molecular Formula
C17H27N5O2
SMILES
CC1CCCN(C1)C2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3C
InChI
InChI=1S/C17H27N5O2/c1-11(2)7-9-22-13-14(20(4)17(24)19-15(13)23)18-16(22)21-8-5-6-12(3)10-21/h11-12H,5-10H2,1-4H3,(H,19,23,24)
InChIKey
UOQFUMOXAJNGID-UHFFFAOYSA-N
Compound name
3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.21646 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.223736 184.4
[M+Na]+ 356.205678 194.1
[M-H]- 332.209184 184.7
[M+NH4]+ 351.250283 194.2
[M+K]+ 372.179618 187.7
[M+H-H2O]+ 316.213720 174.4
[M+HCOO]- 378.214661 196.7
[M+CH3COO]- 392.230311 211.5
[M+Na-2H]- 354.191126 182.6
[M]+ 333.21591142 185.1
[M]- 333.21700858 185.1
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.