CID 3527947

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

Structural Information

Molecular Formula
C19H31N5O2
SMILES
CCCCCCCCCCN1C2=C(N=C1NCC=C)N(C(=O)NC2=O)C
InChI
InChI=1S/C19H31N5O2/c1-4-6-7-8-9-10-11-12-14-24-15-16(21-18(24)20-13-5-2)23(3)19(26)22-17(15)25/h5H,2,4,6-14H2,1,3H3,(H,20,21)(H,22,25,26)
InChIKey
CDRWOCWMGUBVGN-UHFFFAOYSA-N
Compound name
7-decyl-3-methyl-8-(prop-2-enylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.24777 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.25505 191.3
[M+Na]+ 384.23699 200.5
[M-H]- 360.24049 189.5
[M+NH4]+ 379.28159 201.5
[M+K]+ 400.21093 193.1
[M+H-H2O]+ 344.24503 181.6
[M+HCOO]- 406.24597 209.5
[M+CH3COO]- 420.26162 219.6
[M+Na-2H]- 382.22244 192.0
[M]+ 361.24722 197.7
[M]- 361.24832 197.7
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.