CID 162640009

Chebi:189674

Structural Information

Molecular Formula
C29H49N5O15P2
SMILES
CCCCCCCCCCCCCC(=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/C29H49N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(35)48-25-23(37)19(47-29(25)39)15-45-51(42,43)49-50(40,41)44-14-18-22(36)24(38)28(46-18)34-17-33-21-26(30)31-16-32-27(21)34/h16-19,22-25,28-29,36-39H,2-15H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)/t18-,19-,22-,23-,24-,25-,28-,29?/m1/s1
InChIKey
UIDOGMGTRGOBRS-XTIGVTNDSA-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.27 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.27728 255.6
[M+Na]+ 792.25922 258.8
[M-H]- 768.26272 251.0
[M+NH4]+ 787.30382 255.2
[M+K]+ 808.23316 259.0
[M+H-H2O]+ 752.26726 241.7
[M+HCOO]- 814.26820 256.5
[M+CH3COO]- 828.28385 259.9
[M+Na-2H]- 790.24467 251.2
[M]+ 769.26945 250.1
[M]- 769.27055 250.1
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.