CID 199841

5096-27-5

Structural Information

Molecular Formula
C16H23N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(CC=C)CC=C)O
InChI
InChI=1S/C16H23N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-12,22H,1-2,7-10H2,3-4H3
InChIKey
YFKGNQQSCJXSDJ-UHFFFAOYSA-N
Compound name
7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.18008 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.18736 179.1
[M+Na]+ 356.16930 189.6
[M-H]- 332.17280 179.5
[M+NH4]+ 351.21390 190.8
[M+K]+ 372.14324 184.8
[M+H-H2O]+ 316.17734 170.2
[M+HCOO]- 378.17828 198.3
[M+CH3COO]- 392.19393 216.2
[M+Na-2H]- 354.15475 179.8
[M]+ 333.17953 185.9
[M]- 333.18063 185.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.