CID 3039710

Brn 0584575

Structural Information

Molecular Formula
C13H14N6O4
SMILES
C#CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H14N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h1,4-5,7-9,13,20-21H,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
InChIKey
YDTVWSYKLQAQHX-QRIDJOKKSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-prop-2-ynyloxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.10767 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11495 173.2
[M+Na]+ 341.09689 181.7
[M+NH4]+ 336.14149 173.3
[M+K]+ 357.07083 179.7
[M-H]- 317.10039 165.6
[M+Na-2H]- 339.08234 171.2
[M]+ 318.10712 170.8
[M]- 318.10822 170.8
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

No patent data available for this compound.