CID 52928048

Pi(20:4(5z,8z,11z,14z)/17:0)

Structural Information

Molecular Formula
C46H81O13P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O
InChI
InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,26,28,38,41-46,49-53H,3-10,12,14-16,18,20,22,24-25,27,29-37H2,1-2H3,(H,54,55)/b13-11-,19-17-,23-21-,28-26-/t38-,41?,42-,43?,44?,45?,46?/m1/s1
InChIKey
AOHOMAAEEWEQBG-RMGZYBQRSA-N
Compound name
[(2R)-2-heptadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.5415 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.54878 299.5
[M+Na]+ 895.53072 295.1
[M-H]- 871.53422 292.8
[M+NH4]+ 890.57532 299.8
[M+K]+ 911.50466 298.2
[M+H-H2O]+ 855.53876 285.4
[M+HCOO]- 917.53970 299.7
[M+CH3COO]- 931.55535 299.2
[M+Na-2H]- 893.51617 272.6
[M]+ 872.54095 296.0
[M]- 872.54205 296.0
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.