CID 131769769

Cl(22:6(4z,7z,10z,13z,16z,19z)/20:4(5z,8z,11z,14z)/22:6(4z,7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C95H142O17P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C95H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-44-48-51-55-59-63-67-71-75-79-92(97)105-85-90(111-94(99)81-77-73-69-65-61-57-53-47-40-36-32-28-24-20-16-12-8-4)87-109-113(101,102)107-83-89(96)84-108-114(103,104)110-88-91(112-95(100)82-78-74-70-66-62-58-54-50-46-43-39-35-31-27-23-19-15-11-7-3)86-106-93(98)80-76-72-68-64-60-56-52-49-45-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-28,33-40,44-46,48-50,53,55-60,62,65,67-72,74,89-91,96H,5-8,12,16-20,29-32,41-43,47,51-52,54,61,63-64,66,73,75-88H2,1-4H3,(H,101,102)(H,103,104)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,48-44-,49-45-,50-46-,57-53-,59-55-,60-56-,62-58-,69-65-,71-67-,72-68-,74-70-/t89-,90+,91+/m0/s1
InChIKey
UGPBKPKJBNLYNU-GKLNQBKYSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1616.9722 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1617.9795 445.6
[M+Na]+ 1639.9614 447.0
[M-H]- 1615.9649 445.3
[M+NH4]+ 1635.0060 468.4
[M+K]+ 1655.9354 461.0
[M+H-H2O]+ 1599.9695 427.7
[M+HCOO]- 1661.9704 433.3
[M+CH3COO]- 1675.9861 392.3
[M+Na-2H]- 1637.9469 412.8
[M]+ 1616.9717 472.6
[M]- 1616.9727 472.6
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.