CID 482840

9-[(e)-(2-hydroxymethyl-3-methylenecyclopropyl)methyl]adenine

Structural Information

Molecular Formula
C11H13N5O
SMILES
C=C1[C@@H]([C@H]1CO)CN2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C11H13N5O/c1-6-7(8(6)3-17)2-16-5-15-9-10(12)13-4-14-11(9)16/h4-5,7-8,17H,1-3H2,(H2,12,13,14)/t7-,8-/m0/s1
InChIKey
YKXRAGXFLVZJLU-YUMQZZPRSA-N
Compound name
[(1R,2R)-2-[(6-aminopurin-9-yl)methyl]-3-methylidenecyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

231.11201 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.11929 162.2
[M+Na]+ 254.10123 175.8
[M-H]- 230.10473 164.7
[M+NH4]+ 249.14583 172.5
[M+K]+ 270.07517 167.7
[M+H-H2O]+ 214.10927 153.9
[M+HCOO]- 276.11021 182.5
[M+CH3COO]- 290.12586 173.4
[M+Na-2H]- 252.08668 166.0
[M]+ 231.11146 165.4
[M]- 231.11256 165.4
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

No patent data available for this compound.