CID 162640016

2''-o-octanoyl-adp-d-ribose

Structural Information

Molecular Formula
C23H37N5O15P2
SMILES
CCCCCCCC(=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/C23H37N5O15P2/c1-2-3-4-5-6-7-14(29)42-19-17(31)13(41-23(19)33)9-39-45(36,37)43-44(34,35)38-8-12-16(30)18(32)22(40-12)28-11-27-15-20(24)25-10-26-21(15)28/h10-13,16-19,22-23,30-33H,2-9H2,1H3,(H,34,35)(H,36,37)(H2,24,25,26)/t12-,13-,16-,17-,18-,19-,22-,23?/m1/s1
InChIKey
HMQLJKZQKUITKI-IUHSBPRQSA-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] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.17615 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.18343 238.7
[M+Na]+ 708.16537 243.8
[M+NH4]+ 703.20997 240.3
[M+K]+ 724.13931 242.5
[M-H]- 684.16887 234.3
[M+Na-2H]- 706.15082 237.2
[M]+ 685.17560 238.4
[M]- 685.17670 238.4
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.