CID 6451079

(e)-5-(2-cyanoethenyl)tubercidin

Structural Information

Molecular Formula
C14H15N5O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)/C=C/C#N
InChI
InChI=1S/C14H15N5O4/c15-3-1-2-7-4-19(13-9(7)12(16)17-6-18-13)14-11(22)10(21)8(5-20)23-14/h1-2,4,6,8,10-11,14,20-22H,5H2,(H2,16,17,18)/b2-1+/t8-,10-,11-,14-/m1/s1
InChIKey
GFOHSQLVVGXARI-UVWBIZBVSA-N
Compound name
(E)-3-[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.1124 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11968 170.8
[M+Na]+ 340.10162 181.5
[M-H]- 316.10512 170.4
[M+NH4]+ 335.14622 180.6
[M+K]+ 356.07556 176.2
[M+H-H2O]+ 300.10966 156.1
[M+HCOO]- 362.11060 183.3
[M+CH3COO]- 376.12625 178.9
[M+Na-2H]- 338.08707 169.9
[M]+ 317.11185 165.5
[M]- 317.11295 165.5
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.