CID 131822661

Cdp-dg(20:4(8z,11z,14z,17z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C52H83N3O15P2
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=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/C52H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-20,23-26,30,32,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,21-22,27-29,31,33-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,32-30-/t44-,45-,49+,50?,51-/m1/s1
InChIKey
MLUVIQHNQXLGCM-JJQTWIELSA-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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1051.5299 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.5372 316.9
[M+Na]+ 1074.5191 323.2
[M-H]- 1050.5226 320.2
[M+NH4]+ 1069.5637 327.6
[M+K]+ 1090.4931 319.2
[M+H-H2O]+ 1034.5272 300.7
[M+HCOO]- 1096.5281 327.7
[M+CH3COO]- 1110.5438 329.8
[M+Na-2H]- 1072.5046 317.9
[M]+ 1051.5294 320.9
[M]- 1051.5304 320.9
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.