CID 71299678

8-bromo-cyclic adenosine diphosphate ribose

Structural Information

Molecular Formula
C15H20BrN5O13P2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(OP(=O)(O1)O)O[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI
InChI=1S/C15H20BrN5O13P2/c16-15-20-6-11(17)18-3-19-12(6)21(15)13-9(25)10-5(30-13)2-29-35(26,27)34-36(28,32-10)33-14-8(24)7(23)4(1-22)31-14/h3-5,7-10,13-14,22-25H,1-2H2,(H,26,27)(H2,17,18,19)/t4-,5-,7-,8-,9-,10-,13-,14+,36?/m1/s1
InChIKey
PLQQKRPSINJWTK-VNMBDIRDSA-N
Compound name
(2S,3R,4S,5R)-2-[[(6aR,8R,9R,9aS)-8-(6-amino-8-bromopurin-9-yl)-4,9-dihydroxy-2,4-dioxo-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadiphosphocin-2-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

618.9716 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.97888 251.3
[M+Na]+ 641.96082 251.9
[M-H]- 617.96432 249.1
[M+NH4]+ 637.00542 251.4
[M+K]+ 657.93476 254.3
[M+H-H2O]+ 601.96886 249.0
[M+HCOO]- 663.96980 252.7
[M+CH3COO]- 677.98545 254.9
[M+Na-2H]- 639.94627 252.7
[M]+ 618.97105 249.2
[M]- 618.97215 249.2
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

patents stripe