CID 131822953

Cdp-dg(i-20:0/a-15:0)

Structural Information

Molecular Formula
C47H87N3O15P2
SMILES
CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C47H87N3O15P2/c1-5-38(4)29-25-21-17-14-15-19-23-27-31-43(52)63-39(34-60-42(51)30-26-22-18-13-11-9-7-6-8-10-12-16-20-24-28-37(2)3)35-61-66(56,57)65-67(58,59)62-36-40-44(53)45(54)46(64-40)50-33-32-41(48)49-47(50)55/h32-33,37-40,44-46,53-54H,5-31,34-36H2,1-4H3,(H,56,57)(H,58,59)(H2,48,49,55)/t38?,39-,40-,44+,45?,46-/m1/s1
InChIKey
NPHOZOOWDSKYGM-SVSFWXGDSA-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-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

995.5612 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.56848 301.9
[M+Na]+ 1018.5504 304.4
[M-H]- 994.55392 301.9
[M+NH4]+ 1013.5950 325.5
[M+K]+ 1034.5244 293.2
[M+H-H2O]+ 978.55846 284.3
[M+HCOO]- 1040.5594 316.1
[M+CH3COO]- 1054.5751 325.3
[M+Na-2H]- 1016.5359 315.0
[M]+ 995.56065 305.1
[M]- 995.56175 305.1
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.