CID 6450904

(e)-5-(2-bromoethenyl)tubercidin

Structural Information

Molecular Formula
C13H15BrN4O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)/C=C/Br
InChI
InChI=1S/C13H15BrN4O4/c14-2-1-6-3-18(12-8(6)11(15)16-5-17-12)13-10(21)9(20)7(4-19)22-13/h1-3,5,7,9-10,13,19-21H,4H2,(H2,15,16,17)/b2-1+/t7-,9-,10-,13-/m1/s1
InChIKey
YYERBORFPOTPMP-NESUXYNQSA-N
Compound name
(2R,3R,4S,5R)-2-[4-amino-5-[(E)-2-bromoethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.02768 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.03496 176.1
[M+Na]+ 393.01690 188.4
[M-H]- 369.02040 180.4
[M+NH4]+ 388.06150 189.8
[M+K]+ 408.99084 176.3
[M+H-H2O]+ 353.02494 174.8
[M+HCOO]- 415.02588 190.5
[M+CH3COO]- 429.04153 187.7
[M+Na-2H]- 391.00235 176.9
[M]+ 370.02713 194.5
[M]- 370.02823 194.5
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.