CID 447049

2'-o-acetyl adenosine-5-diphosphoribose

Structural Information

Molecular Formula
C17H25N5O15P2
SMILES
CC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
InChIKey
BFNOPXRXIQJDHO-DLFWLGJNSA-N
Compound name
[(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

40
References

381
Patents

601.0822 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.08948 217.2
[M+Na]+ 624.07142 220.2
[M-H]- 600.07492 212.4
[M+NH4]+ 619.11602 216.9
[M+K]+ 640.04536 222.2
[M+H-H2O]+ 584.07946 204.3
[M+HCOO]- 646.08040 219.0
[M+CH3COO]- 660.09605 223.4
[M+Na-2H]- 622.05687 211.7
[M]+ 601.08165 211.1
[M]- 601.08275 211.1
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.