CID 72700779

3''-o-acetyl-adp-ribose

Structural Information

Molecular Formula
C17H25N5O15P2
SMILES
CC(=O)O[C@@H]1[C@H](OC([C@@H]1O)O)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
InChI
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)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
HNHCIVXQBMBKPQ-YDKGJHSESA-N
Compound name
[(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
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 219.4
[M+Na]+ 624.07142 224.6
[M+NH4]+ 619.11602 221.0
[M+K]+ 640.04536 224.3
[M-H]- 600.07492 214.8
[M+Na-2H]- 622.05687 218.3
[M]+ 601.08165 219.0
[M]- 601.08275 219.0
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