CID 131768067

Cl(16:1(9z)/22:5(4z,7z,10z,13z,16z)/22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C91H146O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](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)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C91H146O17P2/c1-5-9-13-17-21-25-29-33-36-39-42-45-48-52-56-60-64-68-72-76-89(94)102-82-87(108-91(96)78-74-70-66-62-58-54-50-47-44-41-38-35-31-27-23-19-15-11-7-3)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(81-101-88(93)75-71-67-63-59-55-51-32-28-24-20-16-12-8-4)107-90(95)77-73-69-65-61-57-53-49-46-43-40-37-34-30-26-22-18-14-10-6-2/h9,11,13,15,21-23,25-28,32-38,42-47,52-54,56-58,65,69,85-87,92H,5-8,10,12,14,16-20,24,29-31,39-41,48-51,55,59-64,66-68,70-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,15-11-,25-21-,26-22-,27-23-,32-28-,36-33-,37-34-,38-35-,45-42-,46-43-,47-44-,56-52-,57-53-,58-54-,69-65-/t85-,86+,87+/m0/s1
InChIKey
UBAWUMMHLWNPNS-YHQMVTNNSA-N
Compound name
[(2R)-1-[[(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-3-[(Z)-hexadec-9-enoyl]oxypropan-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

1573.0035 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1574.0108 442.1
[M+Na]+ 1595.9927 440.7
[M-H]- 1571.9962 438.5
[M+NH4]+ 1591.0373 463.3
[M+K]+ 1611.9667 456.2
[M+H-H2O]+ 1556.0008 424.0
[M+HCOO]- 1618.0017 426.5
[M+CH3COO]- 1632.0174 389.4
[M+Na-2H]- 1593.9782 407.7
[M]+ 1573.0030 468.5
[M]- 1573.0040 468.5
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.