CID 90486402

478253-12-2

Structural Information

Molecular Formula
C17H26ClN5O2
SMILES
CCCCCCNC1=NC2=C(N1C/C=C(\C)/Cl)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H26ClN5O2/c1-5-6-7-8-10-19-16-20-14-13(23(16)11-9-12(2)18)15(24)22(4)17(25)21(14)3/h9H,5-8,10-11H2,1-4H3,(H,19,20)/b12-9+
InChIKey
ZNTXLIRKTZATTA-FMIVXFBMSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1775 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18478 189.1
[M+Na]+ 390.16672 200.9
[M-H]- 366.17022 189.3
[M+NH4]+ 385.21132 200.9
[M+K]+ 406.14066 193.8
[M+H-H2O]+ 350.17476 180.4
[M+HCOO]- 412.17570 203.8
[M+CH3COO]- 426.19135 221.0
[M+Na-2H]- 388.15217 188.8
[M]+ 367.17695 198.2
[M]- 367.17805 198.2
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.