CID 118987286

1,2-didodecanoyl-sn-glycero-3-cytidine 5'-diphosphate

Structural Information

Molecular Formula
C36H65N3O15P2
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C36H65N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-31(40)49-25-28(52-32(41)22-20-18-16-14-12-10-8-6-4-2)26-50-55(45,46)54-56(47,48)51-27-29-33(42)34(43)35(53-29)39-24-23-30(37)38-36(39)44/h23-24,28-29,33-35,42-43H,3-22,25-27H2,1-2H3,(H,45,46)(H,47,48)(H2,37,38,44)/t28-,29-,33-,34-,35-/m1/s1
InChIKey
PTPPKXVNJJIECF-LSSKPTOFSA-N
Compound name
[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-dodecanoyloxypropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

841.3891 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.39638 271.0
[M+Na]+ 864.37832 273.6
[M-H]- 840.38182 269.1
[M+NH4]+ 859.42292 288.3
[M+K]+ 880.35226 264.4
[M+H-H2O]+ 824.38636 254.6
[M+HCOO]- 886.38730 291.0
[M+CH3COO]- 900.40295 297.3
[M+Na-2H]- 862.36377 280.8
[M]+ 841.38855 269.5
[M]- 841.38965 269.5
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

patents stripe