CID 474657

5'-palmitic acid amide-a(2',5'-)a(2'.5'-)a-ether

Structural Information

Molecular Formula
C44H66N16O14P2
SMILES
CCCCCCCCCCCCCCCC(=O)NCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCCOCN7C=NC8=C(N=CN=C87)N)O)O
InChI
InChI=1S/C44H66N16O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(61)48-18-27-33(62)35(43(71-27)59-24-56-31-38(46)50-21-53-41(31)59)74-76(66,67)70-19-28-34(63)36(44(72-28)60-25-57-32-39(47)51-22-54-42(32)60)73-75(64,65)69-17-16-68-26-58-23-55-30-37(45)49-20-52-40(30)58/h20-25,27-28,33-36,43-44,62-63H,2-19,26H2,1H3,(H,48,61)(H,64,65)(H,66,67)(H2,45,49,52)(H2,46,50,53)(H2,47,51,54)
InChIKey
DJDBOQUCTCDMEJ-UHFFFAOYSA-N
Compound name
[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[(hexadecanoylamino)methyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1104.442 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.4493 287.3
[M+Na]+ 1127.4312 293.8
[M-H]- 1103.4347 275.5
[M+NH4]+ 1122.4758 286.1
[M+K]+ 1143.4052 290.5
[M+H-H2O]+ 1087.4393 271.2
[M+HCOO]- 1149.4402 286.2
[M+CH3COO]- 1163.4559 288.2
[M+Na-2H]- 1125.4167 268.9
[M]+ 1104.4415 295.1
[M]- 1104.4425 295.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.