CID 131767358

Cl(18:0/18:0/20:4(5z,8z,11z,14z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C87H152O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C87H152O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-46-50-54-58-62-66-70-74-87(92)104-83(78-98-85(90)72-68-64-60-56-52-48-45-41-38-34-30-26-22-18-14-10-6-2)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-44-36-32-28-24-20-16-12-8-4)77-97-84(89)71-67-63-59-55-51-47-43-35-31-27-23-19-15-11-7-3/h9,13,21-22,25-26,33-34,37-38,40,42,45,48,50,54,56,60,81-83,88H,5-8,10-12,14-20,23-24,27-32,35-36,39,41,43-44,46-47,49,51-53,55,57-59,61-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,25-21-,26-22-,37-33-,38-34-,42-40-,48-45-,54-50-,60-56-/t81-,82+,83+/m0/s1
InChIKey
ROMAZJHTDHOYST-GXVDYJGDSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1531.0505 Da
Monoisotopic Mass

27.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1532.0578 424.7
[M+Na]+ 1554.0397 422.5
[M+NH4]+ 1549.0843 436.2
[M+K]+ 1570.0137 432.3
[M-H]- 1530.0432 415.4
[M+Na-2H]- 1552.0252 414.8
[M]+ 1531.0500 425.7
[M]- 1531.0510 425.7
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.