CID 139291140

8020-83-5

Structural Information

Molecular Formula
C55H92N7O17P3S
SMILES
CCCCCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4-7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)
InChIKey
DKGVLECOSNIGFF-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetratriaconta-16,19,22,25,28-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2158
References

0
Patents

1247.5483 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1248.5556 343.0
[M+Na]+ 1270.5375 347.2
[M-H]- 1246.5410 342.5
[M+NH4]+ 1265.5821 343.0
[M+K]+ 1286.5115 337.1
[M+H-H2O]+ 1230.5456 324.1
[M+HCOO]- 1292.5465 342.4
[M+CH3COO]- 1306.5622 343.6
[M+Na-2H]- 1268.5230 347.7
[M]+ 1247.5478 344.3
[M]- 1247.5488 344.3
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.