CID 46891871

Pa(22:6/22:6)

Structural Information

Molecular Formula
C47H69O8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=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/C47H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3,(H2,50,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m1/s1
InChIKey
YUDIFVLBAGUYSQ-LKFRDWELSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

33
Patents

792.473 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.48028 279.7
[M+Na]+ 815.46222 286.1
[M-H]- 791.46572 274.9
[M+NH4]+ 810.50682 287.4
[M+K]+ 831.43616 286.8
[M+H-H2O]+ 775.47026 269.9
[M+HCOO]- 837.47120 287.3
[M+CH3COO]- 851.48685 285.6
[M+Na-2H]- 813.44767 260.8
[M]+ 792.47245 276.6
[M]- 792.47355 276.6
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

patents stripe