CID 484651

Adenylly-(2'-5')-adenylyl-(2'-5')-3'-deoxy-3'-(hexadecanolylamino)adenosine

Structural Information

Molecular Formula
C46H68N16O16P2
SMILES
CCCCCCCCCCCCCCCC(=O)NC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4C(C(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)CO)O)O
InChI
InChI=1S/C46H68N16O16P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(64)59-29-26(75-44(35(29)67)60-22-56-30-38(47)50-19-53-41(30)60)17-72-79(68,69)78-37-34(66)27(76-46(37)62-24-58-32-40(49)52-21-55-43(32)62)18-73-80(70,71)77-36-33(65)25(16-63)74-45(36)61-23-57-31-39(48)51-20-54-42(31)61/h19-27,29,33-37,44-46,63,65-67H,2-18H2,1H3,(H,59,64)(H,68,69)(H,70,71)(H2,47,50,53)(H2,48,51,54)(H2,49,52,55)
InChIKey
HGOHZYSMXLOPRJ-UHFFFAOYSA-N
Compound name
[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3-(hexadecanoylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1162.4474 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.4547 285.0
[M+Na]+ 1185.4366 291.5
[M-H]- 1161.4401 275.3
[M+NH4]+ 1180.4812 284.7
[M+K]+ 1201.4106 292.7
[M+H-H2O]+ 1145.4447 271.9
[M+HCOO]- 1207.4456 284.6
[M+CH3COO]- 1221.4613 286.6
[M+Na-2H]- 1183.4221 269.3
[M]+ 1162.4469 292.8
[M]- 1162.4479 292.8
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.