CID 11724682

8-butylaminoadenosine

Structural Information

Molecular Formula
C14H22N6O4
SMILES
CCCCNC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C14H22N6O4/c1-2-3-4-16-14-19-8-11(15)17-6-18-12(8)20(14)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,2-5H2,1H3,(H,16,19)(H2,15,17,18)/t7-,9-,10-,13-/m1/s1
InChIKey
OQQOFNMNLZCUPG-QYVSTXNMSA-N
Compound name
(2R,3R,4S,5R)-2-[6-amino-8-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

88
Patents

338.17026 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17754 179.0
[M+Na]+ 361.15948 187.1
[M+NH4]+ 356.20408 182.2
[M+K]+ 377.13342 188.9
[M-H]- 337.16298 179.6
[M+Na-2H]- 359.14493 179.0
[M]+ 338.16971 179.7
[M]- 338.17081 179.7
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