CID 131768418

Cl(18:1(11z)/18:2(9z,12z)/18:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C85H146O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-48-52-56-60-64-68-72-85(90)102-81(76-96-83(88)70-66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,13,21,24-26,28,30,33,35-37,39-40,42-43,48,52,60,64,79-81,86H,5-8,10-12,14-20,22-23,27,29,31-32,34,38,41,44-47,49-51,53-59,61-63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,28-24-,30-26-,37-33-,40-39-,42-35-,43-36-,52-48-,64-60-/t79-,80+,81+/m0/s1
InChIKey
GXADMWNVBVTGQI-ZVBKAWCGSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (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

1501.0035 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1502.0108 418.7
[M+Na]+ 1523.9927 417.1
[M+NH4]+ 1519.0373 430.3
[M+K]+ 1539.9667 426.3
[M-H]- 1499.9962 410.8
[M+Na-2H]- 1521.9782 409.6
[M]+ 1501.0030 420.1
[M]- 1501.0040 420.1
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.