CID 131768695

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

Structural Information

Molecular Formula
C87H142O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](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)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C87H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-40-42-45-49-52-56-60-64-68-72-85(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(103-86(91)73-69-65-61-57-53-47-32-28-24-20-16-12-8-4)77-97-84(89)71-67-63-59-55-51-48-44-35-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,28,32-37,40-44,49-50,52,54,60,62,64,66,81-83,88H,5-8,11-12,15-20,23-24,27,29-31,38-39,45-48,51,53,55-59,61,63,65,67-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,14-10-,25-21-,26-22-,32-28-,36-33-,37-34-,42-40-,43-41-,44-35-,52-49-,54-50-,64-60-,66-62-/t81-,82+,83+/m0/s1
InChIKey
IZTOERMPYYIRSS-RQZXWOJOSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[[(2S)-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-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

1520.9722 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1521.9795 419.0
[M+Na]+ 1543.9614 418.8
[M+NH4]+ 1539.0060 430.9
[M+K]+ 1559.9354 427.3
[M-H]- 1519.9649 413.3
[M+Na-2H]- 1541.9469 410.8
[M]+ 1520.9717 421.4
[M]- 1520.9727 421.4
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.