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

literature stripe

Patent stripe

patents stripe