CID 53689847

Schembl681597

Structural Information

Molecular Formula
C12H18N4O3
SMILES
C[C@H](CCCCN1C(=O)C2=C(N=CN2)N(C1=O)C)O
InChI
InChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7-8,17H,3-6H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKey
BMMSHXKNEHRMPT-MRVPVSSYSA-N
Compound name
1-[(5R)-5-hydroxyhexyl]-3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

266.13788 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.14516 160.8
[M+Na]+ 289.12710 172.0
[M-H]- 265.13060 158.6
[M+NH4]+ 284.17170 174.2
[M+K]+ 305.10104 167.1
[M+H-H2O]+ 249.13514 152.8
[M+HCOO]- 311.13608 177.9
[M+CH3COO]- 325.15173 194.0
[M+Na-2H]- 287.11255 163.7
[M]+ 266.13733 164.8
[M]- 266.13843 164.8
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