CID 1084950

7-[(2z)-3-chloro-2-butenyl]-8-[4-(2-hydroxyethyl)-1-piperazinyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C17H25ClN6O3
SMILES
C/C(=C/CN1C2=C(N=C1N3CCN(CC3)CCO)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C17H25ClN6O3/c1-12(18)4-5-24-13-14(20(2)17(27)21(3)15(13)26)19-16(24)23-8-6-22(7-9-23)10-11-25/h4,25H,5-11H2,1-3H3/b12-4-
InChIKey
BMBGLPDZQVNYFX-QCDXTXTGSA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.16766 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17494 196.3
[M+Na]+ 419.15688 207.2
[M-H]- 395.16038 195.4
[M+NH4]+ 414.20148 203.0
[M+K]+ 435.13082 199.6
[M+H-H2O]+ 379.16492 185.8
[M+HCOO]- 441.16586 202.7
[M+CH3COO]- 455.18151 220.1
[M+Na-2H]- 417.14233 193.2
[M]+ 396.16711 200.1
[M]- 396.16821 200.1
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.