CID 44429841

Chembl429795

Structural Information

Molecular Formula
C25H35ClN4
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=NC2=C1C(=NC=N2)Cl)/C)/C)/C)C
InChI
InChI=1S/C25H35ClN4/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-30-18-29-25-23(30)24(26)27-17-28-25/h9,11,13,15,17-18H,6-8,10,12,14,16H2,1-5H3/b20-11+,21-13+,22-15+
InChIKey
RRMOZFZORMHEEX-FLPKSHQQSA-N
Compound name
6-chloro-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.25504 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.26232 211.7
[M+Na]+ 449.24426 217.4
[M-H]- 425.24776 209.4
[M+NH4]+ 444.28886 220.2
[M+K]+ 465.21820 208.1
[M+H-H2O]+ 409.25230 201.3
[M+HCOO]- 471.25324 219.7
[M+CH3COO]- 485.26889 229.9
[M+Na-2H]- 447.22971 206.4
[M]+ 426.25449 217.3
[M]- 426.25559 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.