CID 146207

2-octynyladenosine

Structural Information

Molecular Formula
C18H25N5O4
SMILES
CCCCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C18H25N5O4/c1-2-3-4-5-6-7-8-12-21-16(19)13-17(22-12)23(10-20-13)18-15(26)14(25)11(9-24)27-18/h10-11,14-15,18,24-26H,2-6,9H2,1H3,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
InChIKey
NVGGIHKSKVAPEY-XKLVTHTNSA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

159
Patents

375.19064 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.19792 184.8
[M+Na]+ 398.17986 193.8
[M-H]- 374.18336 181.4
[M+NH4]+ 393.22446 191.1
[M+K]+ 414.15380 187.7
[M+H-H2O]+ 358.18790 169.3
[M+HCOO]- 420.18884 192.5
[M+CH3COO]- 434.20449 218.3
[M+Na-2H]- 396.16531 181.1
[M]+ 375.19009 180.6
[M]- 375.19119 180.6
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.