CID 162640007

Chebi:189673

Structural Information

Molecular Formula
C31H53N5O15P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C31H53N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(37)50-27-25(39)21(49-31(27)41)17-47-53(44,45)51-52(42,43)46-16-20-24(38)26(40)30(48-20)36-19-35-23-28(32)33-18-34-29(23)36/h18-21,24-27,30-31,38-41H,2-17H2,1H3,(H,42,43)(H,44,45)(H2,32,33,34)/t20-,21-,24-,25-,26-,27-,30-,31?/m1/s1
InChIKey
KFLCWQDLOJLOAV-PPZPTHIZSA-N
Compound name
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.30133 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.30861 262.0
[M+Na]+ 820.29055 265.2
[M-H]- 796.29405 257.4
[M+NH4]+ 815.33515 261.5
[M+K]+ 836.26449 265.1
[M+H-H2O]+ 780.29859 247.8
[M+HCOO]- 842.29953 262.7
[M+CH3COO]- 856.31518 266.0
[M+Na-2H]- 818.27600 257.8
[M]+ 797.30078 256.5
[M]- 797.30188 256.5
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.