CID 49867878

Acetyl-adp-ribose

Structural Information

Molecular Formula
C17H25N5O15P2
SMILES
CC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](O1)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)O
InChI
InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)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
IJOUKWCBVUMMCR-DLFWLGJNSA-N
Compound name
[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

patents stripe