CID 3006044

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

Structural Information

Molecular Formula
C15H21N5O2
SMILES
CCCCCOC1=NC(=NC2=C1N=CN2/C=C\3/C[C@@H]3CO)N
InChI
InChI=1S/C15H21N5O2/c1-2-3-4-5-22-14-12-13(18-15(16)19-14)20(9-17-12)7-10-6-11(10)8-21/h7,9,11,21H,2-6,8H2,1H3,(H2,16,18,19)/b10-7-/t11-/m1/s1
InChIKey
AVLGCEYSHLVFTJ-ZJRUKIMVSA-N
Compound name
[(1S,2Z)-2-[(2-amino-6-pentoxypurin-9-yl)methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

303.16953 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.17681 181.7
[M+Na]+ 326.15875 193.2
[M-H]- 302.16225 183.5
[M+NH4]+ 321.20335 189.1
[M+K]+ 342.13269 184.8
[M+H-H2O]+ 286.16679 172.6
[M+HCOO]- 348.16773 200.7
[M+CH3COO]- 362.18338 207.4
[M+Na-2H]- 324.14420 183.5
[M]+ 303.16898 187.4
[M]- 303.17008 187.4
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