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 230.1
[M+Na]+ 680.13406 233.1
[M-H]- 656.13756 225.3
[M+NH4]+ 675.17866 229.7
[M+K]+ 696.10800 234.5
[M+H-H2O]+ 640.14210 216.8
[M+HCOO]- 702.14304 231.6
[M+CH3COO]- 716.15869 235.6
[M+Na-2H]- 678.11951 224.9
[M]+ 657.14429 224.2
[M]- 657.14539 224.2
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

No patent data available for this compound.