CID 131822773

Cdp-dg(a-21:0/a-15:0)

Structural Information

Molecular Formula
C48H89N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCC(C)CC
InChI
InChI=1S/C48H89N3O15P2/c1-5-38(3)29-25-21-17-13-11-9-7-8-10-12-14-19-23-27-31-43(52)61-35-40(64-44(53)32-28-24-20-16-15-18-22-26-30-39(4)6-2)36-62-67(57,58)66-68(59,60)63-37-41-45(54)46(55)47(65-41)51-34-33-42(49)50-48(51)56/h33-34,38-41,45-47,54-55H,5-32,35-37H2,1-4H3,(H,57,58)(H,59,60)(H2,49,50,56)/t38?,39?,40-,41-,45+,46?,47-/m1/s1
InChIKey
KTWIJKMSOLDRAG-KJYZJUBTSA-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-(12-methyltetradecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1009.5769 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.5842 305.0
[M+Na]+ 1032.5661 307.5
[M-H]- 1008.5696 304.9
[M+NH4]+ 1027.6107 328.6
[M+K]+ 1048.5401 296.1
[M+H-H2O]+ 992.57416 287.3
[M+HCOO]- 1054.5751 318.7
[M+CH3COO]- 1068.5908 327.6
[M+Na-2H]- 1030.5516 318.1
[M]+ 1009.5764 308.2
[M]- 1009.5774 308.2
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.