CID 512719

5-(1-hydroethyl)tubercidin

Structural Information

Molecular Formula
C13H18N4O5
SMILES
CC(C1=CN(C2=NC=NC(=C12)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C13H18N4O5/c1-5(19)6-2-17(12-8(6)11(14)15-4-16-12)13-10(21)9(20)7(3-18)22-13/h2,4-5,7,9-10,13,18-21H,3H2,1H3,(H2,14,15,16)/t5?,7-,9-,10-,13-/m1/s1
InChIKey
JYIAJJSNXKIKNO-OEOQMHLKSA-N
Compound name
(2R,3R,4S,5R)-2-[4-amino-5-(1-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.12772 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13500 169.6
[M+Na]+ 333.11694 178.3
[M-H]- 309.12044 170.4
[M+NH4]+ 328.16154 180.9
[M+K]+ 349.09088 175.3
[M+H-H2O]+ 293.12498 162.9
[M+HCOO]- 355.12592 183.5
[M+CH3COO]- 369.14157 200.4
[M+Na-2H]- 331.10239 168.2
[M]+ 310.12717 169.7
[M]- 310.12827 169.7
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.