CID 131768878

Cl(18:1(9z)/22:5(4z,7z,10z,13z,16z)/22:6(4z,7z,10z,13z,16z,19z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C93H148O17P2
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\CCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C93H148O17P2/c1-5-9-13-17-21-25-29-33-37-40-43-46-50-54-58-62-66-70-74-78-91(96)104-84-89(110-93(98)80-76-72-68-64-60-56-52-48-45-42-39-35-31-27-23-19-15-11-7-3)86-108-112(101,102)106-82-87(94)81-105-111(99,100)107-85-88(83-103-90(95)77-73-69-65-61-57-53-49-36-32-28-24-20-16-12-8-4)109-92(97)79-75-71-67-63-59-55-51-47-44-41-38-34-30-26-22-18-14-10-6-2/h9,13,21-23,25-27,33-39,43-49,54-56,58-60,66-68,70-72,87-89,94H,5-8,10-12,14-20,24,28-32,40-42,50-53,57,61-65,69,73-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,46-43-,47-44-,48-45-,49-36-,58-54-,59-55-,60-56-,70-66-,71-67-,72-68-/t87-,88+,89+/m0/s1
InChIKey
XHAPSLHKASGRQU-BQDLQATJSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-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

1599.0192 Da
Monoisotopic Mass

24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1600.0265 430.2
[M+Na]+ 1622.0084 430.5
[M+NH4]+ 1617.0530 442.1
[M+K]+ 1637.9824 439.1
[M-H]- 1598.0119 424.8
[M+Na-2H]- 1619.9939 421.4
[M]+ 1599.0187 432.9
[M]- 1599.0197 432.9
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.