CID 3680273

8-(sec-butylamino)-7-decyl-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C20H35N5O2
SMILES
CCCCCCCCCCN1C2=C(N=C1NC(C)CC)N(C(=O)NC2=O)C
InChI
InChI=1S/C20H35N5O2/c1-5-7-8-9-10-11-12-13-14-25-16-17(22-19(25)21-15(3)6-2)24(4)20(27)23-18(16)26/h15H,5-14H2,1-4H3,(H,21,22)(H,23,26,27)
InChIKey
JMBYYQXNCKLDAP-UHFFFAOYSA-N
Compound name
8-(butan-2-ylamino)-7-decyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.27908 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.28636 197.1
[M+Na]+ 400.26830 205.3
[M-H]- 376.27180 195.3
[M+NH4]+ 395.31290 206.7
[M+K]+ 416.24224 198.8
[M+H-H2O]+ 360.27634 187.4
[M+HCOO]- 422.27728 213.8
[M+CH3COO]- 436.29293 224.1
[M+Na-2H]- 398.25375 196.2
[M]+ 377.27853 204.0
[M]- 377.27963 204.0
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.