CID 131822892

Cdp-dg(i-16:0/i-19:0)

Structural Information

Molecular Formula
C47H87N3O15P2
SMILES
CC(C)CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(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/c1-37(2)28-24-20-16-12-8-6-5-7-9-15-19-23-27-31-43(52)63-39(34-60-42(51)30-26-22-18-14-11-10-13-17-21-25-29-38(3)4)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)/t39-,40-,44+,45?,46-/m1/s1
InChIKey
CHSUOXUKZBBBIT-ZTFDZGNXSA-N
Compound name
[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
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 311.3
[M+Na]+ 1018.5504 315.3
[M+NH4]+ 1013.5950 311.9
[M+K]+ 1034.5244 309.0
[M-H]- 994.55392 303.2
[M+Na-2H]- 1016.5359 318.3
[M]+ 995.56065 306.3
[M]- 995.56175 306.3
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

No patent data available for this compound.