CID 52928635

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

Structural Information

Molecular Formula
C47H73O8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C47H73O8P/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/h6,8,11-14,17-20,23-26,29-32,36,38,45H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-44H2,1-2H3,(H2,50,51,52)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t45-/m1/s1
InChIKey
RETIZNFPVWJMFA-JITJJUFXSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

796.50433 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.51161 282.2
[M+Na]+ 819.49355 287.4
[M-H]- 795.49705 275.7
[M+NH4]+ 814.53815 289.2
[M+K]+ 835.46749 289.0
[M+H-H2O]+ 779.50159 272.2
[M+HCOO]- 841.50253 288.1
[M+CH3COO]- 855.51818 288.0
[M+Na-2H]- 817.47900 262.4
[M]+ 796.50378 279.5
[M]- 796.50488 279.5
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

No patent data available for this compound.