CID 3006040

[(1s,2z)-2-[(2-amino-6-propoxy-purin-9-yl)methylene]cyclopropyl]methanol

Structural Information

Molecular Formula
C13H17N5O2
SMILES
CCCOC1=NC(=NC2=C1N=CN2/C=C\3/C[C@@H]3CO)N
InChI
InChI=1S/C13H17N5O2/c1-2-3-20-12-10-11(16-13(14)17-12)18(7-15-10)5-8-4-9(8)6-19/h5,7,9,19H,2-4,6H2,1H3,(H2,14,16,17)/b8-5-/t9-/m1/s1
InChIKey
ASVCXCHMJUXKSJ-BZJXQOFCSA-N
Compound name
[(1S,2Z)-2-[(2-amino-6-propoxypurin-9-yl)methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

275.1382 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14548 173.7
[M+Na]+ 298.12742 186.2
[M-H]- 274.13092 175.9
[M+NH4]+ 293.17202 182.2
[M+K]+ 314.10136 178.2
[M+H-H2O]+ 258.13546 165.0
[M+HCOO]- 320.13640 193.4
[M+CH3COO]- 334.15205 201.8
[M+Na-2H]- 296.11287 176.5
[M]+ 275.13765 178.8
[M]- 275.13875 178.8
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