CID 209499

19971-76-7

Structural Information

Molecular Formula
C18H30N6O3
SMILES
CCCCN1CCN(CC1)CC(CN2C=NC3=C2C(=O)N(C(=O)N3C)C)O
InChI
InChI=1S/C18H30N6O3/c1-4-5-6-22-7-9-23(10-8-22)11-14(25)12-24-13-19-16-15(24)17(26)21(3)18(27)20(16)2/h13-14,25H,4-12H2,1-3H3
InChIKey
ISHRBESAKSJFSA-UHFFFAOYSA-N
Compound name
7-[3-(4-butylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.23795 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24523 196.1
[M+Na]+ 401.22717 205.0
[M-H]- 377.23067 195.0
[M+NH4]+ 396.27177 202.5
[M+K]+ 417.20111 198.8
[M+H-H2O]+ 361.23521 185.1
[M+HCOO]- 423.23615 206.8
[M+CH3COO]- 437.25180 219.5
[M+Na-2H]- 399.21262 193.8
[M]+ 378.23740 198.9
[M]- 378.23850 198.9
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.