CID 131768039

Cl(16:1(9z)/22:5(4z,7z,10z,13z,16z)/18:1(9z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C87H146O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C87H146O17P2/c1-5-9-13-17-21-25-29-33-36-38-40-42-45-49-53-57-61-65-69-73-86(91)103-82(77-97-84(89)71-67-63-59-55-51-47-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(78-98-85(90)72-68-64-60-56-52-48-44-35-31-27-23-19-15-11-7-3)104-87(92)74-70-66-62-58-54-50-46-43-41-39-37-34-30-26-22-18-14-10-6-2/h21-22,25-26,28,32-37,40-44,49-50,53-54,61-62,65-66,81-83,88H,5-20,23-24,27,29-31,38-39,45-48,51-52,55-60,63-64,67-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,26-22-,32-28-,36-33-,37-34-,42-40-,43-41-,44-35-,53-49-,54-50-,65-61-,66-62-/t81-,82+,83+/m0/s1
InChIKey
LJVFDKRFYBMKLQ-ZDMRNVCWSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-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

1525.0035 Da
Monoisotopic Mass

24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1526.0108 421.5
[M+Na]+ 1547.9927 420.5
[M+NH4]+ 1543.0373 433.1
[M+K]+ 1563.9667 429.5
[M-H]- 1523.9962 414.3
[M+Na-2H]- 1545.9782 412.5
[M]+ 1525.0030 423.3
[M]- 1525.0040 423.3
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.