CID 462161

Ct2573

Structural Information

Molecular Formula
C28H51N5O3
SMILES
CCCCCCCCCCCCNCC(CCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O
InChI
InChI=1S/C28H51N5O3/c1-4-5-6-7-8-9-10-11-14-17-20-29-22-24(34)19-16-13-12-15-18-21-33-27(35)25-26(30-23-31(25)2)32(3)28(33)36/h23-24,29,34H,4-22H2,1-3H3
InChIKey
SQRKOEIHOSSYDQ-UHFFFAOYSA-N
Compound name
1-[9-(dodecylamino)-8-hydroxynonyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

505.3992 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.40648 233.0
[M+Na]+ 528.38842 237.1
[M-H]- 504.39192 229.6
[M+NH4]+ 523.43302 237.0
[M+K]+ 544.36236 229.8
[M+H-H2O]+ 488.39646 221.7
[M+HCOO]- 550.39740 247.1
[M+CH3COO]- 564.41305 249.1
[M+Na-2H]- 526.37387 228.4
[M]+ 505.39865 243.9
[M]- 505.39975 243.9
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

patents stripe