CID 463617

Ct1416

Structural Information

Molecular Formula
C25H45N5O3
SMILES
CCCCCCCCNCC(CCCCCCCCCN1C(=O)C2=C(N=CN2)N(C1=O)C)O
InChI
InChI=1S/C25H45N5O3/c1-3-4-5-6-11-14-17-26-19-21(31)16-13-10-8-7-9-12-15-18-30-24(32)22-23(28-20-27-22)29(2)25(30)33/h20-21,26,31H,3-19H2,1-2H3,(H,27,28)
InChIKey
QPMPATGLDPTAIO-UHFFFAOYSA-N
Compound name
1-[10-hydroxy-11-(octylamino)undecyl]-3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

463.35223 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.35951 219.5
[M+Na]+ 486.34145 223.6
[M-H]- 462.34495 214.9
[M+NH4]+ 481.38605 224.3
[M+K]+ 502.31539 216.1
[M+H-H2O]+ 446.34949 208.6
[M+HCOO]- 508.35043 233.2
[M+CH3COO]- 522.36608 237.0
[M+Na-2H]- 484.32690 216.7
[M]+ 463.35168 227.1
[M]- 463.35278 227.1
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

patents stripe