CID 485906

Adenine [(s)-2'd-methanocarba-a]

Structural Information

Molecular Formula
C12H15N5O2
SMILES
C1CC2(CC2(C1O)CO)N3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C12H15N5O2/c13-9-8-10(15-5-14-9)17(6-16-8)12-2-1-7(19)11(12,3-12)4-18/h5-7,18-19H,1-4H2,(H2,13,14,15)
InChIKey
ZJNZIQUHIOPUSF-UHFFFAOYSA-N
Compound name
5-(6-aminopurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1226 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12988 164.0
[M+Na]+ 284.11182 177.2
[M-H]- 260.11532 166.4
[M+NH4]+ 279.15642 178.5
[M+K]+ 300.08576 171.0
[M+H-H2O]+ 244.11986 157.8
[M+HCOO]- 306.12080 180.8
[M+CH3COO]- 320.13645 174.9
[M+Na-2H]- 282.09727 169.2
[M]+ 261.12205 167.1
[M]- 261.12315 167.1
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.