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]+ 347.219006 188.7
[M+Na]+ 369.200948 199.3
[M-H]- 345.204454 188.8
[M+NH4]+ 364.245553 197.2
[M+K]+ 385.174888 192.3
[M+H-H2O]+ 329.208990 177.3
[M+HCOO]- 391.209931 202.1
[M+CH3COO]- 405.225581 215.2
[M+Na-2H]- 367.186396 188.0
[M]+ 346.21118142 191.4
[M]- 346.21227858 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.