CID 469572

[3-[[[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-octadecanoyloxy-propyl] octadecanoate

Structural Information

Molecular Formula
C49H90N5O17P3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C49H90N5O17P3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46(55)65-38-42(68-47(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)39-66-72(59,60)70-74(63,64)71-73(61,62)67-40-44-43(52-53-50)36-45(69-44)54-37-41(3)48(57)51-49(54)58/h37,42-45H,4-36,38-40H2,1-3H3,(H,59,60)(H,61,62)(H,63,64)(H,51,57,58)/t42?,43-,44+,45+/m0/s1
InChIKey
BEQHVQYQYXNMAF-JGAWIVKWSA-N
Compound name
[3-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1113.5544 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.5617 314.5
[M+Na]+ 1136.5436 317.7
[M-H]- 1112.5471 316.9
[M+NH4]+ 1131.5882 372.0
[M+K]+ 1152.5176 307.0
[M+H-H2O]+ 1096.5517 299.4
[M+HCOO]- 1158.5526 365.0
[M+CH3COO]- 1172.5683 336.4
[M+Na-2H]- 1134.5291 336.1
[M]+ 1113.5539 324.1
[M]- 1113.5549 324.1
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.