CID 131822897

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

Structural Information

Molecular Formula
C47H83N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(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/C47H83N3O15P2/c1-4-5-6-7-8-9-10-11-12-13-16-20-23-26-29-32-43(52)63-39(35-60-42(51)31-28-25-22-19-17-14-15-18-21-24-27-30-38(2)3)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/h9-12,33-34,38-40,44-46,53-54H,4-8,13-32,35-37H2,1-3H3,(H,56,57)(H,58,59)(H2,48,49,55)/b10-9-,12-11-/t39-,40-,44+,45?,46-/m1/s1
InChIKey
YHAIELFAJVDDQF-VAKFDSNKSA-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-(15-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 299.8
[M+Na]+ 1014.5192 315.0
[M-H]- 990.52269 312.8
[M+NH4]+ 1009.5638 321.0
[M+K]+ 1030.4931 291.2
[M+H-H2O]+ 974.52723 282.2
[M+HCOO]- 1036.5282 316.5
[M+CH3COO]- 1050.5438 323.0
[M+Na-2H]- 1012.5046 311.5
[M]+ 991.52942 300.7
[M]- 991.53052 300.7
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.