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 236.5
[M+Na]+ 708.16537 239.5
[M-H]- 684.16887 231.8
[M+NH4]+ 703.20997 236.1
[M+K]+ 724.13931 240.7
[M+H-H2O]+ 668.17341 223.0
[M+HCOO]- 730.17435 237.8
[M+CH3COO]- 744.19000 241.7
[M+Na-2H]- 706.15082 231.5
[M]+ 685.17560 230.7
[M]- 685.17670 230.7
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.