CID 484648

[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3-(hexadecanoylamino)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate

Structural Information

Molecular Formula
C46H68N16O14P2
SMILES
CCCCCCCCCCCCCCCC(=O)NC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4CC(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7CC(OC7N8C=NC9=C(N=CN=C98)N)CO
InChI
InChI=1S/C46H68N16O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32(64)59-33-31(74-46(37(33)65)62-26-58-36-40(49)52-23-55-43(36)62)20-71-78(68,69)76-30-17-28(73-45(30)61-25-57-35-39(48)51-22-54-42(35)61)19-70-77(66,67)75-29-16-27(18-63)72-44(29)60-24-56-34-38(47)50-21-53-41(34)60/h21-31,33,37,44-46,63,65H,2-20H2,1H3,(H,59,64)(H,66,67)(H,68,69)(H2,47,50,53)(H2,48,51,54)(H2,49,52,55)
InChIKey
LXJXHTHJVNXXNC-UHFFFAOYSA-N
Compound name
[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3-(hexadecanoylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1130.4576 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.4649 276.0
[M+Na]+ 1153.4468 282.9
[M-H]- 1129.4503 266.0
[M+NH4]+ 1148.4914 275.8
[M+K]+ 1169.4208 283.8
[M+H-H2O]+ 1113.4549 262.3
[M+HCOO]- 1175.4558 276.0
[M+CH3COO]- 1189.4715 278.2
[M+Na-2H]- 1151.4323 259.6
[M]+ 1130.4571 285.3
[M]- 1130.4581 285.3
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.