CID 24779567

Cdp-dg(16:0/16:0)

Structural Information

Molecular Formula
C44H81N3O15P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41+,42?,43-/m1/s1
InChIKey
ITYHVANGBZMQML-QDFYKRCGSA-N
Compound name
[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

11
Patents

953.5143 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.52158 305.2
[M+Na]+ 976.50352 308.7
[M-H]- 952.50702 305.7
[M+NH4]+ 971.54812 313.7
[M+K]+ 992.47746 304.7
[M+H-H2O]+ 936.51156 289.1
[M+HCOO]- 998.51250 313.3
[M+CH3COO]- 1012.5282 317.0
[M+Na-2H]- 974.48897 306.4
[M]+ 953.51375 308.3
[M]- 953.51485 308.3
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