CID 9796670

Ct-12441

Structural Information

Molecular Formula
C14H23N5O3
SMILES
C[C@H](CCCCN1C(=O)C2=C(N=C(N2)CNC)N(C1=O)C)O
InChI
InChI=1S/C14H23N5O3/c1-9(20)6-4-5-7-19-13(21)11-12(18(3)14(19)22)17-10(16-11)8-15-2/h9,15,20H,4-8H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKey
BVMJUQHSWLWOAD-SECBINFHSA-N
Compound name
1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

309.18008 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.18736 173.8
[M+Na]+ 332.16930 184.0
[M-H]- 308.17280 171.8
[M+NH4]+ 327.21390 185.4
[M+K]+ 348.14324 178.7
[M+H-H2O]+ 292.17734 165.5
[M+HCOO]- 354.17828 191.3
[M+CH3COO]- 368.19393 206.4
[M+Na-2H]- 330.15475 175.6
[M]+ 309.17953 178.3
[M]- 309.18063 178.3
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