CID 211499

23237-83-4

Structural Information

Molecular Formula
C17H26N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCN(CC3)CC=C
InChI
InChI=1S/C17H26N6O2/c1-4-6-21-9-11-22(12-10-21)7-5-8-23-13-18-15-14(23)16(24)20(3)17(25)19(15)2/h4,13H,1,5-12H2,2-3H3
InChIKey
BMEZQCVNBNRPKS-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[3-(4-prop-2-enylpiperazin-1-yl)propyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21173 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.21901 188.7
[M+Na]+ 369.20095 199.3
[M-H]- 345.20445 188.8
[M+NH4]+ 364.24555 197.2
[M+K]+ 385.17489 192.3
[M+H-H2O]+ 329.20899 177.3
[M+HCOO]- 391.20993 202.1
[M+CH3COO]- 405.22558 215.2
[M+Na-2H]- 367.18640 188.0
[M]+ 346.21118 191.4
[M]- 346.21228 191.4
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.