CID 131767578

Cl(18:0/22:5(4z,7z,10z,13z,16z)/18:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C89H154O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C89H154O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-51-55-59-63-67-71-75-88(93)105-84(79-99-86(91)73-69-65-61-57-53-49-45-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(80-100-87(92)74-70-66-62-58-54-50-46-36-32-28-24-20-16-12-8-4)106-89(94)76-72-68-64-60-56-52-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,41-44,51-52,55-56,63-64,67-68,83-85,90H,5-20,23-24,27-32,35-36,39-40,45-50,53-54,57-62,65-66,69-82H2,1-4H3,(H,95,96)(H,97,98)/b25-21-,26-22-,37-33-,38-34-,43-41-,44-42-,55-51-,56-52-,67-63-,68-64-/t84-,85-/m1/s1
InChIKey
UBCHRUUFSYRQMP-VZWUYRHESA-N
Compound name
[(2R)-1-[[3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (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

1557.0662 Da
Monoisotopic Mass

27.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1558.0735 444.5
[M+Na]+ 1580.0554 440.0
[M-H]- 1556.0589 436.9
[M+NH4]+ 1575.1000 464.1
[M+K]+ 1596.0294 457.7
[M+H-H2O]+ 1540.0635 426.1
[M+HCOO]- 1602.0644 425.0
[M+CH3COO]- 1616.0801 389.5
[M+Na-2H]- 1578.0409 408.1
[M]+ 1557.0657 471.3
[M]- 1557.0667 471.3
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.