CID 5742888

(3r,4s,5r)-2-[amino(ethyl)[?]yl]-5-(hydroxymethyl)-2-methyl-tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C15H20N6O4
SMILES
CCN1C2=NC=NC3=C2C(=CN3C4([C@@H]([C@@H]([C@H](O4)CO)O)O)C)C(=N1)N
InChI
InChI=1S/C15H20N6O4/c1-3-21-14-9-7(12(16)19-21)4-20(13(9)17-6-18-14)15(2)11(24)10(23)8(5-22)25-15/h4,6,8,10-11,22-24H,3,5H2,1-2H3,(H2,16,19)/t8-,10-,11-,15?/m1/s1
InChIKey
XIYCKJOSIYYDJR-LUPRYYEXSA-N
Compound name
(3R,4S,5R)-2-(5-amino-7-ethyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.1546 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16188 182.1
[M+Na]+ 371.14382 193.1
[M-H]- 347.14732 182.1
[M+NH4]+ 366.18842 193.4
[M+K]+ 387.11776 188.8
[M+H-H2O]+ 331.15186 174.3
[M+HCOO]- 393.15280 193.3
[M+CH3COO]- 407.16845 191.1
[M+Na-2H]- 369.12927 183.0
[M]+ 348.15405 185.1
[M]- 348.15515 185.1
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.