CID 131767779

Cl(16:1(9z)/18:0/22:6(4z,7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C87H144O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C87H144O17P2/c1-5-9-13-17-21-25-29-33-36-38-40-42-45-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-43-41-39-37-34-30-26-22-18-14-10-6-2)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(77-97-84(89)71-67-63-59-55-51-47-32-28-24-20-16-12-8-4)103-86(91)73-69-65-61-57-53-49-44-35-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,28,32-34,36-37,40-43,48,50,52,54,60,62,64,66,81-83,88H,5-8,11-12,15-20,23-24,27,29-31,35,38-39,44-47,49,51,53,55-59,61,63,65,67-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,14-10-,25-21-,26-22-,32-28-,36-33-,37-34-,42-40-,43-41-,52-48-,54-50-,64-60-,66-62-/t81-,82+,83+/m0/s1
InChIKey
HQOHHGVKHAPAAV-NBBAOVKNSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1522.9879 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1523.9952 436.9
[M+Na]+ 1545.9771 434.3
[M-H]- 1521.9806 432.2
[M+NH4]+ 1541.0217 457.2
[M+K]+ 1561.9511 449.8
[M+H-H2O]+ 1505.9852 418.6
[M+HCOO]- 1567.9861 420.2
[M+CH3COO]- 1582.0018 384.6
[M+Na-2H]- 1543.9626 402.1
[M]+ 1522.9874 461.9
[M]- 1522.9884 461.9
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.