CID 464140

166981-11-9

Structural Information

Molecular Formula
C26H47N5O3
SMILES
CCCCCCCCNCC(CCCCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O
InChI
InChI=1S/C26H47N5O3/c1-4-5-6-7-12-15-18-27-20-22(32)17-14-11-9-8-10-13-16-19-31-25(33)23-24(28-21-29(23)2)30(3)26(31)34/h21-22,27,32H,4-20H2,1-3H3
InChIKey
BDKVACCVHNPPIG-UHFFFAOYSA-N
Compound name
1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

477.3679 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.37518 224.8
[M+Na]+ 500.35712 229.8
[M-H]- 476.36062 221.7
[M+NH4]+ 495.40172 230.0
[M+K]+ 516.33106 222.8
[M+H-H2O]+ 460.36516 213.8
[M+HCOO]- 522.36610 239.5
[M+CH3COO]- 536.38175 243.4
[M+Na-2H]- 498.34257 221.1
[M]+ 477.36735 235.0
[M]- 477.36845 235.0
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

patents stripe