CID 53475048

2''-o-hexanoyl-adp-d-ribose

Structural Information

Molecular Formula
C21H33N5O15P2
SMILES
CCCCCC(=O)O[C@@H]1[C@@H]([C@H](OC1O)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/C21H33N5O15P2/c1-2-3-4-5-12(27)40-17-15(29)11(39-21(17)31)7-37-43(34,35)41-42(32,33)36-6-10-14(28)16(30)20(38-10)26-9-25-13-18(22)23-8-24-19(13)26/h8-11,14-17,20-21,28-31H,2-7H2,1H3,(H,32,33)(H,34,35)(H2,22,23,24)/t10-,11-,14-,15-,16-,17-,20-,21?/m1/s1
InChIKey
VCCDTGOUZKULQV-XOIFJVBMSA-N
Compound name
[(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] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.14484 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.15212 232.3
[M+Na]+ 680.13406 237.4
[M+NH4]+ 675.17866 233.8
[M+K]+ 696.10800 236.4
[M-H]- 656.13756 227.7
[M+Na-2H]- 678.11951 230.9
[M]+ 657.14429 231.9
[M]- 657.14539 231.9
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.