CID 131822636

Cdp-dg(20:2(11z,14z)/18:2(9z,12z))

Structural Information

Molecular Formula
C50H85N3O15P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=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)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-45(54)63-39-42(66-46(55)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11-14,17-19,21,37-38,42-43,47-49,56-57H,3-10,15-16,20,22-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,14-12-,19-17-,21-18-/t42-,43-,47+,48?,49-/m1/s1
InChIKey
FARAENNPSKRPHQ-RKLYLEJGSA-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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1029.5455 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.5528 315.9
[M+Na]+ 1052.5347 320.7
[M-H]- 1028.5382 317.4
[M+NH4]+ 1047.5793 325.6
[M+K]+ 1068.5087 317.3
[M+H-H2O]+ 1012.5428 299.6
[M+HCOO]- 1074.5437 325.0
[M+CH3COO]- 1088.5594 327.7
[M+Na-2H]- 1050.5202 317.5
[M]+ 1029.5450 319.8
[M]- 1029.5460 319.8
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.