CID 451735

Ddtdpdg

Structural Information

Molecular Formula
C49H90N2O14P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C49H90N2O14P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46(52)60-39-44(64-47(53)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-62-67(58,59)65-66(56,57)61-40-43-36-37-45(63-43)51-38-42(3)48(54)50-49(51)55/h38,43-45H,4-37,39-41H2,1-3H3,(H,56,57)(H,58,59)(H,50,54,55)/t43-,44?,45+/m0/s1
InChIKey
WMBYMCQSPXUSKQ-WKHISFPYSA-N
Compound name
[3-[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.58673 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.59401 317.9
[M+Na]+ 1015.5759 322.0
[M-H]- 991.57945 315.4
[M+NH4]+ 1010.6206 330.2
[M+K]+ 1031.5499 320.5
[M+H-H2O]+ 975.58399 304.2
[M+HCOO]- 1037.5849 329.4
[M+CH3COO]- 1051.6006 321.7
[M+Na-2H]- 1013.5614 291.3
[M]+ 992.58618 324.9
[M]- 992.58728 324.9
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.