CID 131769698

Cl(22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C97H150O17P2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)O
InChI
InChI=1S/C97H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-94(99)107-87-92(113-96(101)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)89-111-115(103,104)109-85-91(98)86-110-116(105,106)112-90-93(114-97(102)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-108-95(100)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9-16,21-28,33-40,45-52,57-64,91-93,98H,5-8,17-20,29-32,41-44,53-56,65-90H2,1-4H3,(H,103,104)(H,105,106)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,49-45-,50-46-,51-47-,52-48-,61-57-,62-58-,63-59-,64-60-/t92-,93-/m1/s1
InChIKey
IXUMHJGNSXFFRE-VKPFROGHSA-N
Compound name
[(2R)-3-[[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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1649.0348 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1650.0421 435.9
[M+Na]+ 1672.0240 436.9
[M+NH4]+ 1667.0686 448.0
[M+K]+ 1687.9980 445.2
[M-H]- 1648.0275 431.5
[M+Na-2H]- 1670.0095 427.2
[M]+ 1649.0343 439.1
[M]- 1649.0353 439.1
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.