CID 131822671

Cdp-dg(22:5(4z,7z,10z,13z,16z)/18:2(9z,12z))

Structural Information

Molecular Formula
C52H83N3O15P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)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/C52H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h11-14,17-19,21-23,25,27,31,33,39-40,44-45,49-51,58-59H,3-10,15-16,20,24,26,28-30,32,34-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t44-,45-,49+,50?,51-/m1/s1
InChIKey
HDJLKYAVHWZKBS-HIMZVZODSA-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] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1051.5299 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.5372 309.6
[M+Na]+ 1074.5191 312.7
[M+NH4]+ 1069.5637 314.4
[M+K]+ 1090.4931 315.0
[M-H]- 1050.5226 308.6
[M+Na-2H]- 1072.5046 321.4
[M]+ 1051.5294 311.3
[M]- 1051.5304 311.3
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.