CID 170821

2-hexyloxyadenosine

Structural Information

Molecular Formula
C16H25N5O5
SMILES
CCCCCCOC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C16H25N5O5/c1-2-3-4-5-6-25-16-19-13(17)10-14(20-16)21(8-18-10)15-12(24)11(23)9(7-22)26-15/h8-9,11-12,15,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1
InChIKey
HMRUHHFLIMYEAF-SDBHATRESA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-2-hexoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.18558 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.19286 185.9
[M+Na]+ 390.17480 193.8
[M-H]- 366.17830 186.0
[M+NH4]+ 385.21940 194.2
[M+K]+ 406.14874 190.3
[M+H-H2O]+ 350.18284 177.4
[M+HCOO]- 412.18378 199.9
[M+CH3COO]- 426.19943 213.0
[M+Na-2H]- 388.16025 184.2
[M]+ 367.18503 189.6
[M]- 367.18613 189.6
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