CID 472638

6'-(r)-ethynyl-npa

Structural Information

Molecular Formula
C13H13N5O3
SMILES
C#C[C@H](C1=C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)O
InChI
InChI=1S/C13H13N5O3/c1-2-8(19)6-3-7(11(21)10(6)20)18-5-17-9-12(14)15-4-16-13(9)18/h1,3-5,7-8,10-11,19-21H,(H2,14,15,16)/t7-,8-,10-,11+/m1/s1
InChIKey
AKFIFNJGVGBSCR-OYBPUVFXSA-N
Compound name
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-hydroxyprop-2-ynyl]cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

287.10184 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10912 165.3
[M+Na]+ 310.09106 176.1
[M-H]- 286.09456 162.2
[M+NH4]+ 305.13566 175.6
[M+K]+ 326.06500 169.7
[M+H-H2O]+ 270.09910 150.4
[M+HCOO]- 332.10004 175.5
[M+CH3COO]- 346.11569 173.0
[M+Na-2H]- 308.07651 163.5
[M]+ 287.10129 158.3
[M]- 287.10239 158.3
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

No patent data available for this compound.