CID 468291

[(1s,4r)-4-(2-amino-6-butoxy-purin-9-yl)cyclopent-2-en-1-yl]methanol

Structural Information

Molecular Formula
C15H21N5O2
SMILES
CCCCOC1=NC(=NC2=C1N=CN2[C@@H]3C[C@@H](C=C3)CO)N
InChI
InChI=1S/C15H21N5O2/c1-2-3-6-22-14-12-13(18-15(16)19-14)20(9-17-12)11-5-4-10(7-11)8-21/h4-5,9-11,21H,2-3,6-8H2,1H3,(H2,16,18,19)/t10-,11+/m1/s1
InChIKey
SSUSZJIVWLNILW-MNOVXSKESA-N
Compound name
[(1S,4R)-4-(2-amino-6-butoxypurin-9-yl)cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

303.16953 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.17681 170.2
[M+Na]+ 326.15875 179.5
[M-H]- 302.16225 172.1
[M+NH4]+ 321.20335 183.8
[M+K]+ 342.13269 174.7
[M+H-H2O]+ 286.16679 160.9
[M+HCOO]- 348.16773 189.7
[M+CH3COO]- 362.18338 180.8
[M+Na-2H]- 324.14420 171.5
[M]+ 303.16898 173.1
[M]- 303.17008 173.1
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