CID 162640011

2''-o-dodecanoyl-adp-d-ribose

Structural Information

Molecular Formula
C27H45N5O15P2
SMILES
CCCCCCCCCCCC(=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/C27H45N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-18(33)46-23-21(35)17(45-27(23)37)13-43-49(40,41)47-48(38,39)42-12-16-20(34)22(36)26(44-16)32-15-31-19-24(28)29-14-30-25(19)32/h14-17,20-23,26-27,34-37H,2-13H2,1H3,(H,38,39)(H,40,41)(H2,28,29,30)/t16-,17-,20-,21-,22-,23-,26-,27?/m1/s1
InChIKey
JNNOTBZHIYZBTB-JVCKPCHYSA-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] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.2388 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.24608 249.2
[M+Na]+ 764.22802 252.4
[M-H]- 740.23152 244.6
[M+NH4]+ 759.27262 248.8
[M+K]+ 780.20196 252.9
[M+H-H2O]+ 724.23606 235.5
[M+HCOO]- 786.23700 250.3
[M+CH3COO]- 800.25265 253.9
[M+Na-2H]- 762.21347 244.7
[M]+ 741.23825 243.6
[M]- 741.23935 243.6
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.