CID 131822754

Cdp-dg(a-17:0/18:2(9z,11z))

Structural Information

Molecular Formula
C47H83N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)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/C47H83N3O15P2/c1-4-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32-43(52)63-39(35-60-42(51)31-28-25-22-19-17-16-18-21-24-27-30-38(3)5-2)36-61-66(56,57)65-67(58,59)62-37-40-44(53)45(54)46(64-40)50-34-33-41(48)49-47(50)55/h10-13,33-34,38-40,44-46,53-54H,4-9,14-32,35-37H2,1-3H3,(H,56,57)(H,58,59)(H2,48,49,55)/b11-10-,13-12-/t38?,39-,40-,44+,45?,46-/m1/s1
InChIKey
FTGKLVJYCGOILE-KSQQDTEYSA-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-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

991.52997 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.53725 302.3
[M+Na]+ 1014.5192 303.6
[M+NH4]+ 1009.5638 307.9
[M+K]+ 1030.4931 306.1
[M-H]- 990.52269 300.3
[M+Na-2H]- 1012.5046 314.4
[M]+ 991.52942 303.3
[M]- 991.53052 303.3
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.