CID 135666517

Biolf 143

Structural Information

Molecular Formula
C12H18N6O4
SMILES
CN(C)/C=N/C1=NC2=C(C(=O)N1)N=CN2COC(CO)CO
InChI
InChI=1S/C12H18N6O4/c1-17(2)5-14-12-15-10-9(11(21)16-12)13-6-18(10)7-22-8(3-19)4-20/h5-6,8,19-20H,3-4,7H2,1-2H3,(H,15,16,21)/b14-5+
InChIKey
GDQDKKCGUKUZBT-LHHJGKSTSA-N
Compound name
N'-[9-(1,3-dihydroxypropan-2-yloxymethyl)-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

310.13895 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14623 167.9
[M+Na]+ 333.12817 176.2
[M-H]- 309.13167 167.1
[M+NH4]+ 328.17277 179.0
[M+K]+ 349.10211 173.6
[M+H-H2O]+ 293.13621 158.7
[M+HCOO]- 355.13715 188.0
[M+CH3COO]- 369.15280 207.9
[M+Na-2H]- 331.11362 172.7
[M]+ 310.13840 172.7
[M]- 310.13950 172.7
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

No patent data available for this compound.