CID 131769534

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

Structural Information

Molecular Formula
C95H148O17P2
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\CCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C95H148O17P2/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/h10-11,14-15,21-28,33-40,44-46,48-50,53,55-60,62,65,67,69,71,89-91,96H,5-9,12-13,16-20,29-32,41-43,47,51-52,54,61,63-64,66,68,70,72-88H2,1-4H3,(H,101,102)(H,103,104)/b14-10-,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-/t89-,90+,91+/m0/s1
InChIKey
YBZALENRXMWXJQ-YLXDJXDMSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]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)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1623.0192 Da
Monoisotopic Mass

24.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1624.0265 432.4
[M+Na]+ 1646.0084 433.3
[M+NH4]+ 1641.0530 444.5
[M+K]+ 1661.9824 441.6
[M-H]- 1622.0119 427.9
[M+Na-2H]- 1643.9939 423.9
[M]+ 1623.0187 435.5
[M]- 1623.0197 435.5
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.