CID 52928268

Pi(22:6(4z,7z,10z,13z,16z,19z)/16:0)

Structural Information

Molecular Formula
C47H79O13P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O
InChI
InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,25-24-,31-29-/t39-,42?,43-,44?,45?,46?,47?/m1/s1
InChIKey
CRCOAJDIFXUUSC-VBMMBXAGSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

882.5258 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.53308 298.5
[M+Na]+ 905.51502 295.1
[M-H]- 881.51852 293.1
[M+NH4]+ 900.55962 299.4
[M+K]+ 921.48896 297.7
[M+H-H2O]+ 865.52306 284.5
[M+HCOO]- 927.52400 300.0
[M+CH3COO]- 941.53965 299.8
[M+Na-2H]- 903.50047 272.2
[M]+ 882.52525 294.8
[M]- 882.52635 294.8
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.