CID 162640013

2''-o-decanoyl-adp-d-ribose

Structural Information

Molecular Formula
C25H41N5O15P2
SMILES
CCCCCCCCCC(=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/C25H41N5O15P2/c1-2-3-4-5-6-7-8-9-16(31)44-21-19(33)15(43-25(21)35)11-41-47(38,39)45-46(36,37)40-10-14-18(32)20(34)24(42-14)30-13-29-17-22(26)27-12-28-23(17)30/h12-15,18-21,24-25,32-35H,2-11H2,1H3,(H,36,37)(H,38,39)(H2,26,27,28)/t14-,15-,18-,19-,20-,21-,24-,25?/m1/s1
InChIKey
OWVFTUODSKMWAZ-GMCRMSNUSA-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] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.20746 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.21474 242.9
[M+Na]+ 736.19668 246.0
[M-H]- 712.20018 238.2
[M+NH4]+ 731.24128 242.5
[M+K]+ 752.17062 246.8
[M+H-H2O]+ 696.20472 229.2
[M+HCOO]- 758.20566 244.0
[M+CH3COO]- 772.22131 247.8
[M+Na-2H]- 734.18213 238.1
[M]+ 713.20691 237.2
[M]- 713.20801 237.2
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.