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 169.2
[M+Na]+ 341.09689 178.7
[M-H]- 317.10039 167.3
[M+NH4]+ 336.14149 177.2
[M+K]+ 357.07083 174.3
[M+H-H2O]+ 301.10493 153.6
[M+HCOO]- 363.10587 179.8
[M+CH3COO]- 377.12152 176.5
[M+Na-2H]- 339.08234 168.2
[M]+ 318.10712 162.9
[M]- 318.10822 162.9
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.