CID 3010099

1,3-propanediol, 2-[(2,6-diamino-9h-purin-9-yl)methoxy]-

Structural Information

Molecular Formula
C9H14N6O3
SMILES
C1=NC2=C(N=C(N=C2N1COC(CO)CO)N)N
InChI
InChI=1S/C9H14N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H4,10,11,13,14)
InChIKey
VRMNUBZQJCWRKA-UHFFFAOYSA-N
Compound name
2-[(2,6-diaminopurin-9-yl)methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

40
Patents

254.11273 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12001 153.6
[M+Na]+ 277.10195 162.8
[M-H]- 253.10545 150.8
[M+NH4]+ 272.14655 166.0
[M+K]+ 293.07589 159.4
[M+H-H2O]+ 237.10999 145.1
[M+HCOO]- 299.11093 172.4
[M+CH3COO]- 313.12658 194.8
[M+Na-2H]- 275.08740 158.4
[M]+ 254.11218 154.3
[M]- 254.11328 154.3
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

patents stripe