CID 484649

Adenylly-(2'-5')-3'-deoxyadenylyl-(2'-5')-3'-deoxy-3'-(hexadecanoylamino)adenosine

Structural Information

Molecular Formula
C46H68N16O15P2
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)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)CO)O
InChI
InChI=1S/C46H68N16O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(64)59-31-29(75-45(36(31)66)61-24-57-33-39(48)51-21-54-42(33)61)19-72-78(67,68)76-27-16-26(73-44(27)60-23-56-32-38(47)50-20-53-41(32)60)18-71-79(69,70)77-37-35(65)28(17-63)74-46(37)62-25-58-34-40(49)52-22-55-43(34)62/h20-29,31,35-37,44-46,63,65-66H,2-19H2,1H3,(H,59,64)(H,67,68)(H,69,70)(H2,47,50,53)(H2,48,51,54)(H2,49,52,55)
InChIKey
NTQLIAIDTUTRSQ-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)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1146.4525 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.4598 280.5
[M+Na]+ 1169.4417 287.1
[M-H]- 1145.4452 270.6
[M+NH4]+ 1164.4863 280.2
[M+K]+ 1185.4157 288.3
[M+H-H2O]+ 1129.4498 267.1
[M+HCOO]- 1191.4507 280.3
[M+CH3COO]- 1205.4664 282.4
[M+Na-2H]- 1167.4272 264.4
[M]+ 1146.4520 289.0
[M]- 1146.4530 289.0
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.