CID 52927464

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

Structural Information

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

1
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

literature stripe

Patent stripe

patents stripe